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BiAuSe2

Alexandria ALEX

Alex-ID: agm002185067 · 空间群: I4_1/amd (#141)

基础信息

化学式
BiAuSe2
Alex-ID
agm002185067
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
200.16
ų
晶胞参数 a
5.8114
Å
晶胞参数 b
5.8112
Å
晶胞参数 c
7.2146
Å
α 角
113.78
°
β 角
113.78
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
BiAuSe2
Au
2.00 · 25.0%
Bi
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1938
eV/atom
形成能
-0.0758
eV/atom
校正后总能量
-28.8851
eV
原始总能量
-28.8851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0306
eV
费米能级态密度
1.4553
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_56_spg141

分解产物

AuSe Au Bi2Se3

计算时间

2018-05-31 17:56:02

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002185067).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002185067
data_agm002185067
_cell_length_a     5.81142
_cell_length_b     5.81124
_cell_length_c     7.21456
_cell_angle_alpha  113.77822
_cell_angle_beta   113.78341
_cell_angle_gamma  89.98581
_cell_volume       200.15827
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Au1 Au 0.49985 0.50009 0.00001 1.00000
  Au2 Au 0.74996 0.24994 0.49999 1.00000
  Bi1 Bi 0.99995 0.99994 0.99990 1.00000
  Bi2 Bi 0.25005 0.75004 0.50010 1.00000
  Se1 Se 0.74579 0.74576 0.49146 1.00000
  Se2 Se 0.25431 0.25435 0.50868 1.00000
  Se3 Se 0.50444 0.00434 0.00858 1.00000
  Se4 Se 0.99560 0.49553 0.99129 1.00000
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