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GaBiSe

Alexandria ALEX

Alex-ID: agm005239285 · 空间群: I4/mcm (#140)

基础信息

化学式
GaBiSe
Alex-ID
agm005239285
元素数
3
位点数
12
空间群
I4/mcm (#140)
晶系
tetragonal
体积
521.79
ų
晶胞参数 a
8.7863
Å
晶胞参数 b
8.7863
Å
晶胞参数 c
8.7863
Å
α 角
108.60
°
β 角
108.60
°
γ 角
111.22
°

组成

元素组成(原子分数)
组成信息
化学式
GaBiSe
Ga
4.00 · 33.3%
Bi
4.00 · 33.3%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.5388
eV/atom
形成能
0.1443
eV/atom
校正后总能量
-39.8715
eV
原始总能量
-39.8715
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1270
eV
费米能级态密度
5.3650
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7488_spg140

分解产物

Bi GaSe

计算时间

2023-04-21 14:27:07.149454

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: agm005239285).

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

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005239285
data_agm005239285
_cell_length_a     8.78630
_cell_length_b     8.78630
_cell_length_c     8.78630
_cell_angle_alpha  108.60464
_cell_angle_beta   108.60464
_cell_angle_gamma  111.21864
_cell_volume       521.78632
_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
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.35409 0.14591 0.50000 1.00000
  Bi2 Bi 0.64591 0.85409 0.50000 1.00000
  Bi3 Bi 0.14591 0.64591 0.79182 1.00000
  Bi4 Bi 0.85409 0.35409 0.20818 1.00000
  Se1 Se 0.64210 0.14210 0.78421 1.00000
  Se2 Se 0.35790 0.85790 0.21579 1.00000
  Se3 Se 0.14210 0.35790 0.50000 1.00000
  Se4 Se 0.85790 0.64210 0.50000 1.00000
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