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
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