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Ge2Bi2S7

Alexandria ALEX

Alex-ID: agm003317543 · 空间群: C2/m (#12)

基础信息

化学式
Ge2Bi2S7
Alex-ID
agm003317543
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
298.08
ų
晶胞参数 a
6.0330
Å
晶胞参数 b
7.1593
Å
晶胞参数 c
7.1593
Å
α 角
101.38
°
β 角
96.63
°
γ 角
96.63
°

组成

元素组成(原子分数)
组成信息
化学式
Ge2Bi2S7
Ge
2.00 · 18.2%
Bi
2.00 · 18.2%
S
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1867
eV/atom
形成能
-0.5841
eV/atom
校正后总能量
-52.3144
eV
原始总能量
-47.6702
eV

电子结构

间接带隙
0.6755
eV
直接带隙
0.8508
eV
费米能级态密度
-0.1001
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_6_spg12

分解产物

GeS2 Bi2S3

计算时间

2022-01-22 13:39:53.554345

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: agm003317543).

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 agm003317543
data_agm003317543
_cell_length_a     6.03298
_cell_length_b     7.15929
_cell_length_c     7.15929
_cell_angle_alpha  101.37852
_cell_angle_beta   96.62516
_cell_angle_gamma  96.62516
_cell_volume       298.07600
_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 0.41280 0.23188 0.23188 1.00000
  Ge2 Ge 0.58720 0.76812 0.76812 1.00000
  Bi1 Bi 1.00000 0.30223 0.69777 1.00000
  Bi2 Bi 0.00000 0.69777 0.30223 1.00000
  S1 S 0.75927 0.91496 0.56643 1.00000
  S2 S 0.24073 0.43357 0.08504 1.00000
  S3 S 0.24073 0.08504 0.43357 1.00000
  S4 S 0.75927 0.56643 0.91496 1.00000
  S5 S 0.50000 0.00000 0.00000 1.00000
  S6 S 0.26257 0.59776 0.59776 1.00000
  S7 S 0.73743 0.40224 0.40224 1.00000
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