Ge2ICl3

Alexandria ALEX

Alex-ID: agm071396331 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

Ge2ICl3

Alex-ID

agm071396331

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

864.80

Å³

晶胞参数 a

7.8178

晶胞参数 b

8.5294

晶胞参数 c

12.9692

α 角

90.00

β 角

90.00

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

Ge2ICl3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0269

eV/atom

形成能

-0.9466

eV/atom

校正后总能量

-80.9030

原始总能量

-80.9030

电子结构

间接带隙

2.6463

直接带隙

2.6653

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_5990_spg212

分解产物

GeI2 GeCl2

计算时间

2025-04-15 15:46:42

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: agm071396331).

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 agm071396331
data_agm071396331
_cell_length_a     7.81783
_cell_length_b     8.52940
_cell_length_c     12.96920
_cell_angle_alpha  89.99684
_cell_angle_beta   90.00076
_cell_angle_gamma  90.03382
_cell_volume       864.80499
_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 0.98428 0.04231 0.97348 1.00000
  Ge2 Ge 0.48474 0.45836 0.02658 1.00000
  Ge3 Ge 0.51556 0.95777 0.47348 1.00000
  Ge4 Ge 0.01538 0.54167 0.52659 1.00000
  Ge5 Ge 0.22335 0.19910 0.26699 1.00000
  Ge6 Ge 0.72290 0.30070 0.73279 1.00000
  Ge7 Ge 0.77713 0.69927 0.23286 1.00000
  Ge8 Ge 0.27669 0.80093 0.76721 1.00000
  I1 I 0.04614 0.15658 0.76510 1.00000
  I2 I 0.54671 0.34332 0.23473 1.00000
  I3 I 0.45376 0.84304 0.26524 1.00000
  I4 I 0.95348 0.65635 0.73482 1.00000
  Cl1 Cl 0.71756 0.64833 0.04032 1.00000
  Cl2 Cl 0.21684 0.85227 0.95966 1.00000
  Cl3 Cl 0.78258 0.35167 0.54026 1.00000
  Cl4 Cl 0.28296 0.14775 0.45952 1.00000
  Cl5 Cl 0.06732 0.42390 0.30414 1.00000
  Cl6 Cl 0.93297 0.92464 0.19606 1.00000
  Cl7 Cl 0.56682 0.07552 0.69603 1.00000
  Cl8 Cl 0.43293 0.57619 0.80427 1.00000
  Cl9 Cl 0.35220 0.75779 0.54683 1.00000
  Cl10 Cl 0.14761 0.24245 0.04667 1.00000
  Cl11 Cl 0.64765 0.25832 0.95313 1.00000
  Cl12 Cl 0.85245 0.74177 0.45325 1.00000

获取直接链接