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1959653525

铜虫 (初入文坛)

[求助] 求助 Bi2Te3文献中的高对称点怎么跟K坐标对应 已有1人参与

这是结构
Bi6 Te9                                 
   1.00000000000000     
     4.4603391999879696    0.0000000000000001    0.0000000000000000
    -2.2301695999939848    3.8627675227781029   -0.0000000000000000
     0.0000000000000000   -0.0000000000000001   29.6185139418847747
   Bi   Te
     6     9
Direct
  0.6666669999999968  0.3333330000000032  0.0377565501980208
  0.0000000000000000 -0.0000000000000000  0.2955764498019825
  0.3333330000000032  0.6666669999999968  0.3710905501980214
  0.6666669999999968  0.3333330000000032  0.6289094498019786
  0.0000000000000000  0.0000000000000000  0.7044235501980175
  0.3333330000000032  0.6666669999999968  0.9622434498019793
  0.6666669999999968  0.3333330000000032  0.2345438072203661
  0.3333330000000032  0.6666669999999968  0.1666669999999968
  0.0000000000000000  0.0000000000000000  0.0987891927796300
  0.3333330000000032  0.6666669999999968  0.5678778072203668
-0.0000000000000000 -0.0000000000000000  0.5000000000000000
  0.6666669999999968  0.3333330000000032  0.4321221927796332
-0.0000000000000000  0.0000000000000000  0.9012108072203701
  0.6666669999999968  0.3333330000000032  0.8333330000000032
  0.3333330000000032  0.6666669999999968  0.7654561927796338

我想跟这篇文献的对应:https://chemgroups.northwestern. ... 3_BandStructure.pdf
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rlafite

至尊木虫 (正式写手)

【答案】应助回帖

感谢参与,应助指数 +1
You can use VASPKIT
https://vaspkit.com/tutorials.html

If you have the cif file for the crystal, you can generate your K-path on
https://www.materialscloud.org/work/tools/seekpath
2楼2025-06-19 02:26:23
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