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GeBSe4

Alexandria ALEX

Alex-ID: agm003753296 · 空间群: P-1 (#2)

基础信息

化学式
GeBSe4
Alex-ID
agm003753296
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
318.99
ų
晶胞参数 a
4.8784
Å
晶胞参数 b
4.8788
Å
晶胞参数 c
13.8385
Å
α 角
100.01
°
β 角
100.27
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
GeBSe4
Ge
2.00 · 16.7%
B
2.00 · 16.7%
Se
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0873
eV/atom
形成能
-0.1163
eV/atom
校正后总能量
-51.9098
eV
原始总能量
-51.9098
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
5.9921
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4_1271_spg2

分解产物

BSe2 GeSe2

计算时间

2022-04-18 07:07:44.496452

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: agm003753296).

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 agm003753296
data_agm003753296
_cell_length_a     4.87844
_cell_length_b     4.87875
_cell_length_c     13.83853
_cell_angle_alpha  100.00780
_cell_angle_beta   100.26842
_cell_angle_gamma  90.01907
_cell_volume       318.99310
_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
  Ge1 Ge 0.87845 0.12040 0.24922 1.00000
  Ge2 Ge 0.12155 0.87960 0.75078 1.00000
  B1 B 0.37826 0.62045 0.24904 1.00000
  B2 B 0.62174 0.37955 0.75096 1.00000
  Se1 Se 0.34700 0.10590 0.64485 1.00000
  Se2 Se 0.10329 0.78965 0.14305 1.00000
  Se3 Se 0.21054 0.45172 0.35514 1.00000
  Se4 Se 0.45393 0.65326 0.85686 1.00000
  Se5 Se 0.65300 0.89410 0.35515 1.00000
  Se6 Se 0.78946 0.54828 0.64486 1.00000
  Se7 Se 0.89671 0.21035 0.85695 1.00000
  Se8 Se 0.54607 0.34674 0.14314 1.00000
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