Ge3BiCl9

Alexandria ALEX

Alex-ID: agm005994547 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ge3BiCl9

Alex-ID

agm005994547

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

912.90

Å³

晶胞参数 a

9.8205

晶胞参数 b

9.5474

晶胞参数 c

12.4319

α 角

73.20

β 角

66.74

γ 角

59.05

组成

元素组成（原子分数）

组成信息

化学式

Ge3BiCl9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0354

eV/atom

形成能

-1.2299

eV/atom

校正后总能量

-90.0131

原始总能量

-90.0131

电子结构

间接带隙

3.1808

直接带隙

3.1909

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_188_spg9

分解产物

BiCl3 GeCl2

计算时间

2023-08-09 12:56:04.262337

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: agm005994547).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005994547
data_agm005994547
_cell_length_a     9.82052
_cell_length_b     9.54744
_cell_length_c     12.43186
_cell_angle_alpha  73.20067
_cell_angle_beta   66.73561
_cell_angle_gamma  59.04922
_cell_volume       912.89592
_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 0.74543 0.50673 0.70663 1.00000
  Ge2 Ge 0.04120 0.00673 0.20663 1.00000
  Ge3 Ge 0.88924 0.00091 0.85278 1.00000
  Ge4 Ge 0.25707 0.50091 0.35278 1.00000
  Ge5 Ge 0.53307 0.25592 0.68894 1.00000
  Ge6 Ge 0.52207 0.75592 0.18894 1.00000
  Bi1 Bi 0.11589 0.48044 0.00892 1.00000
  Bi2 Bi 0.39475 0.98044 0.50892 1.00000
  Cl1 Cl 0.31583 0.23863 0.32168 1.00000
  Cl2 Cl 0.12385 0.73863 0.82168 1.00000
  Cl3 Cl 0.42988 0.33648 0.96737 1.00000
  Cl4 Cl 0.26627 0.83648 0.46737 1.00000
  Cl5 Cl 0.03776 0.13792 0.71500 1.00000
  Cl6 Cl 0.10932 0.63792 0.21500 1.00000
  Cl7 Cl 0.74845 0.70722 0.01635 1.00000
  Cl8 Cl 0.52798 0.20722 0.51635 1.00000
  Cl9 Cl 0.66850 0.83725 0.36335 1.00000
  Cl10 Cl 0.13090 0.33725 0.86335 1.00000
  Cl11 Cl 0.50668 0.78504 0.69588 1.00000
  Cl12 Cl 0.01240 0.28504 0.19588 1.00000
  Cl13 Cl 0.52707 0.49358 0.20234 1.00000
  Cl14 Cl 0.77701 0.99358 0.70234 1.00000
  Cl15 Cl 0.69586 0.40962 0.56867 1.00000
  Cl16 Cl 0.32585 0.90962 0.06867 1.00000
  Cl17 Cl 0.91591 0.06776 0.06994 1.00000
  Cl18 Cl 0.94639 0.56776 0.56994 1.00000

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