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InSbSe

Alexandria ALEX

Alex-ID: agm002018982 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
InSbSe
Alex-ID
agm002018982
元素数
3
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
333.60
ų
晶胞参数 a
4.2261
Å
晶胞参数 b
12.5538
Å
晶胞参数 c
6.2880
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
InSbSe
In
4.00 · 33.3%
Sb
4.00 · 33.3%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1456
eV/atom
形成能
-0.1894
eV/atom
校正后总能量
-43.8035
eV
原始总能量
-43.8035
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0168
eV
费米能级态密度
6.5578
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2999_spg44

分解产物

Sb InSe

计算时间

2021-11-13 06:24:25.387334

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: agm002018982).

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 agm002018982
data_agm002018982
_cell_length_a     4.22608
_cell_length_b     12.55379
_cell_length_c     6.28798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.59826
_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
  In1 In 0.00000 0.32881 0.51680 1.00000
  In2 In 0.00000 0.67119 0.51680 1.00000
  In3 In 0.50000 0.82881 0.01680 1.00000
  In4 In 0.50000 0.17119 0.01680 1.00000
  Sb1 Sb 0.00000 0.00000 0.49912 1.00000
  Sb2 Sb 0.50000 0.50000 0.99912 1.00000
  Sb3 Sb 0.00000 0.00000 0.96316 1.00000
  Sb4 Sb 0.50000 0.50000 0.46316 1.00000
  Se1 Se 0.00000 0.33311 0.97707 1.00000
  Se2 Se 0.00000 0.66689 0.97707 1.00000
  Se3 Se 0.50000 0.83311 0.47707 1.00000
  Se4 Se 0.50000 0.16689 0.47707 1.00000
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