Hf0.5Zr0.5O2 晶格结构

Hf0.5Zr0.5O2 的结构与 HfO2 类似，Zr 原子替换原胞中的两个 Hf 原子。

 

 

 o-HfO2 的晶格结构和对称性

 

Hf0.5Zr0.5O2 有以下三种结构

 

 

相关文件

o-HfO2 POSCAR

HfO2
1.0
        5.2579483986         0.0000000000         0.0000000000
        0.0000000000         5.0458879471         0.0000000000
        0.0000000000         0.0000000000         5.0735888481
   Hf    O
    4    8
Direct
     0.5000000000000000         0.465672693550804         0.0000000000000000
     0.5669757373792725         0.000000000000000         0.4999999770000015
     0.0000000000000000         0.000000000000000         0.0000000000000000
     0.0669757453792730         0.465672693550804         0.4999999770000015
     0.6672838487062912         0.802491639279276         0.1412035196206401
     0.3996919076729868         0.663181037271523         0.6412034956206379
     0.1672838377062864         0.663181037271523         0.1412035196206401
     0.8996919076729867         0.802491639279276         0.6412034956206379
     0.2664476032497559         0.194078385153310         0.7497414106391028
     0.8005281421295172         0.271594308397494         0.2497413636391022
     0.7664476712497544         0.271594308397494         0.7497414106391028
     0.3005281421295173         0.194078385153310         0.2497413636391022

 

三种不同的晶格结构

HZO POSCAR_1

HfZrO2
1.0
        5.2579483986         0.0000000000         0.0000000000
        0.0000000000         5.0458879471         0.0000000000
        0.0000000000         0.0000000000         5.0735888481
   Hf  Zr  O
    2 2    8
Direct
     0.5000000000000000         0.465672693550804         0.0000000000000000
     0.0000000000000000         0.000000000000000         0.0000000000000000
     0.5669757373792725         0.000000000000000         0.4999999770000015
     0.0669757453792730         0.465672693550804         0.4999999770000015
     0.6672838487062912         0.802491639279276         0.1412035196206401
     0.3996919076729868         0.663181037271523         0.6412034956206379
     0.1672838377062864         0.663181037271523         0.1412035196206401
     0.8996919076729867         0.802491639279276         0.6412034956206379
     0.2664476032497559         0.194078385153310         0.7497414106391028
     0.8005281421295172         0.271594308397494         0.2497413636391022
     0.7664476712497544         0.271594308397494         0.7497414106391028
     0.3005281421295173         0.194078385153310         0.2497413636391022

HZO POSCAR_1 优化后

HfZrO2
   1.00000000000000
     5.2889086309968940    0.0000000000000000   -0.0135891579513743
     0.0000000000000000    5.0736885980117234    0.0000000000000000
    -0.0131201540123536    0.0000000000000000    5.1020113302269410
   Hf   Zr   O
     2     2     8
Direct
  0.4994046705184390  0.4647359272695943 -0.0000080380173558
 -0.0005953294815610  0.0009367662812063 -0.0000080380173558
  0.5632736160968862 -0.0022804265662851  0.4992850428298323
  0.0632736240968872  0.4679531201170855  0.4992850428298323
  0.6725578341956006  0.7974642715106484  0.1411525071369191
  0.4031138282978775  0.6623021238198458  0.6440391002090641
  0.1725578231955963  0.6682084050401471  0.1411525071369191
  0.9031138282978771  0.8033705527309497  0.6440391002090641
  0.2612620190796633  0.1966632760898061  0.7508740958449415
  0.8013152709493592  0.2701224043084215  0.2465470585160830
  0.7612620870796615  0.2690094174610014  0.7508740958449415
  0.3013152709493589  0.1955502892423861  0.2465470585160830

 

 

HZO POSCAR_2

HfZrO2
1.0
        5.2579483986         0.0000000000         0.0000000000
        0.0000000000         5.0458879471         0.0000000000
        0.0000000000         0.0000000000         5.0735888481
   Hf  Zr  O
    2 2    8
Direct
     0.0669757453792730         0.465672693550804         0.4999999770000015
     0.0000000000000000         0.000000000000000         0.0000000000000000
     0.5669757373792725         0.000000000000000         0.4999999770000015
     0.5000000000000000         0.465672693550804         0.0000000000000000
     0.6672838487062912         0.802491639279276         0.1412035196206401
     0.3996919076729868         0.663181037271523         0.6412034956206379
     0.1672838377062864         0.663181037271523         0.1412035196206401
     0.8996919076729867         0.802491639279276         0.6412034956206379
     0.2664476032497559         0.194078385153310         0.7497414106391028
     0.8005281421295172         0.271594308397494         0.2497413636391022
     0.7664476712497544         0.271594308397494         0.7497414106391028
     0.3005281421295173         0.194078385153310         0.2497413636391022

HZO POSCAR_2 优化后

HfZrO2
   1.00000000000000
     5.2898988321251839   -0.0015606551380892    0.0000000000000000
    -0.0015010168567964    5.0730713285143478    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.1008825072151192
   Hf   Zr   O
     2     2     8
Direct
  0.0660676718399331  0.4649002922236887  0.4991061079088983
  0.0009080735393410  0.0007724013271117 -0.0008938690911033
  0.5653077481209803 -0.0019335800087729  0.5004897590440429
  0.5016679892582931  0.4676062735595731  0.0004897820440416
  0.6685903876399284  0.8042962576470629  0.1396004436687593
  0.3983853687393506  0.6613764189037326  0.6396004196687574
  0.1672848485314820  0.6685111602843385  0.1453107306541357
  0.8996908968477920  0.7971615162664569  0.6453107066541340
  0.2611785031932979  0.1946771416160090  0.7487947271185805
  0.8057972421859761  0.2709955519347985  0.2487946801185803
  0.7661986506460836  0.2687274841327802  0.7485880461250709
  0.3007771627331891  0.1969452094180274  0.2485879991250703

 

 

HZO POSCAR_3

HfZrO2
1.0
        5.2579483986         0.0000000000         0.0000000000
        0.0000000000         5.0458879471         0.0000000000
        0.0000000000         0.0000000000         5.0735888481
   Hf  Zr  O
    2 2    8
Direct
     0.0669757453792730         0.465672693550804         0.4999999770000015
     0.5000000000000000         0.465672693550804         0.0000000000000000
     0.5669757373792725         0.000000000000000         0.4999999770000015
     0.0000000000000000         0.000000000000000         0.0000000000000000
     0.6672838487062912         0.802491639279276         0.1412035196206401
     0.3996919076729868         0.663181037271523         0.6412034956206379
     0.1672838377062864         0.663181037271523         0.1412035196206401
     0.8996919076729867         0.802491639279276         0.6412034956206379
     0.2664476032497559         0.194078385153310         0.7497414106391028
     0.8005281421295172         0.271594308397494         0.2497413636391022
     0.7664476712497544         0.271594308397494         0.7497414106391028
     0.3005281421295173         0.194078385153310         0.2497413636391022

HZO POSCAR_3 优化后

HfZrO2
   1.00000000000000
     5.2877884882637165    0.0000000000000000    0.0000000000000000
     0.0000000000000000    5.0744482081162037   -0.0162973385352272
     0.0000000000000000   -0.0163934394139804    5.1014562255696037
   Hf   Zr   O
     2     2     8
Direct
  0.0663945234195099  0.4636586283545113  0.4993259412816410
  0.5005812219597644  0.4636586283545113 -0.0006740357183607
  0.5645501374594580 -0.0034431437446839  0.5001375128361294
  0.0024255999198153 -0.0034431437446839  0.0001375358361276
  0.6666438628156190  0.8000931216860462  0.1382234901909249
  0.3968827324994862  0.6646730442285604  0.6470611211709040
  0.1700930128797878  0.6646730442285604  0.1470611451709061
  0.9003318935636595  0.8000931216860462  0.6382234661909233
  0.2631723788649330  0.1989850379990450  0.7504438789021673
  0.8031985487493999  0.2730513751289250  0.2466977991377191
  0.7637772646298727  0.2730513751289250  0.7466978461377194
  0.3038033665143411  0.1989850379990450  0.2504438319021670