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InBiPb2Se5

Alexandria ALEX

Alex-ID: agm005157355 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
InBiPb2Se5
Alex-ID
agm005157355
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
523.69
ų
晶胞参数 a
4.2002
Å
晶胞参数 b
9.6183
Å
晶胞参数 c
13.2837
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.61
°

组成

元素组成（原子分数）
组成信息
化学式
InBiPb2Se5
In
2.00 · 11.1%
Bi
2.00 · 11.1%
Pb
4.00 · 22.2%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-0.4844
eV/atom
校正后总能量
-71.7598
eV
原始总能量
-71.7598
eV

电子结构

间接带隙
1.1477
eV
直接带隙
1.4076
eV
费米能级态密度
-0.0029
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

Bi2PbSe4 In2Se3 PbSe

计算时间

2023-01-19 13:54:19.458137

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: agm005157355).

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 agm005157355
data_agm005157355
_cell_length_a     4.20020
_cell_length_b     9.61827
_cell_length_c     13.28365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.61185
_cell_volume       523.69338
_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 0.55028 0.10056 0.93497 1.00000
  In2 In 0.44972 0.89944 0.43497 1.00000
  Bi1 Bi 0.79312 0.58624 0.52342 1.00000
  Bi2 Bi 0.20688 0.41376 0.02342 1.00000
  Pb1 Pb 0.87399 0.74797 0.81651 1.00000
  Pb2 Pb 0.12660 0.25321 0.67102 1.00000
  Pb3 Pb 0.12601 0.25203 0.31651 1.00000
  Pb4 Pb 0.87340 0.74679 0.17102 1.00000
  Se1 Se 0.35835 0.71670 0.01222 1.00000
  Se2 Se 0.68458 0.36917 0.86537 1.00000
  Se3 Se 0.48139 0.96278 0.76804 1.00000
  Se4 Se 0.28630 0.57259 0.67792 1.00000
  Se5 Se 0.95857 0.91714 0.55450 1.00000
  Se6 Se 0.64165 0.28330 0.51222 1.00000
  Se7 Se 0.31542 0.63083 0.36537 1.00000
  Se8 Se 0.51861 0.03722 0.26804 1.00000
  Se9 Se 0.71370 0.42741 0.17792 1.00000
  Se10 Se 0.04143 0.08286 0.05450 1.00000
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