Al(GeCl3)3

Alexandria ALEX

Alex-ID: agm005994514 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Al(GeCl3)3

Alex-ID

agm005994514

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

875.75

Å³

晶胞参数 a

10.1425

晶胞参数 b

12.5286

晶胞参数 c

9.1646

α 角

69.83

β 角

56.40

γ 角

66.12

组成

元素组成（原子分数）

组成信息

化学式

Al(GeCl3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0324

eV/atom

形成能

-1.3965

eV/atom

校正后总能量

-94.0741

原始总能量

-94.0741

电子结构

间接带隙

3.6869

直接带隙

3.7620

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_129_spg9

分解产物

Al2GeCl8 GeCl2

计算时间

2023-08-09 11:40:15.849682

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: agm005994514).

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 agm005994514
data_agm005994514
_cell_length_a     10.14251
_cell_length_b     12.52856
_cell_length_c     9.16460
_cell_angle_alpha  69.82653
_cell_angle_beta   56.40268
_cell_angle_gamma  66.12289
_cell_volume       875.75378
_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
  Al1 Al 0.15350 0.46027 0.98777 1.00000
  Al2 Al 0.39847 0.96027 0.48777 1.00000
  Ge1 Ge 0.84357 0.56286 0.85758 1.00000
  Ge2 Ge 0.73600 0.06286 0.35758 1.00000
  Ge3 Ge 0.24712 0.79851 0.93419 1.00000
  Ge4 Ge 0.02018 0.29851 0.43419 1.00000
  Ge5 Ge 0.56576 0.36463 0.59018 1.00000
  Ge6 Ge 0.47942 0.86463 0.09018 1.00000
  Cl1 Cl 0.30034 0.10204 0.31498 1.00000
  Cl2 Cl 0.28264 0.60204 0.81498 1.00000
  Cl3 Cl 0.41162 0.31313 0.90872 1.00000
  Cl4 Cl 0.36653 0.81313 0.40872 1.00000
  Cl5 Cl 0.14062 0.96494 0.74395 1.00000
  Cl6 Cl 0.15048 0.46494 0.24395 1.00000
  Cl7 Cl 0.88661 0.59406 0.07816 1.00000
  Cl8 Cl 0.44116 0.09406 0.57816 1.00000
  Cl9 Cl 0.67056 0.93111 0.25821 1.00000
  Cl10 Cl 0.14012 0.43111 0.75821 1.00000
  Cl11 Cl 0.50369 0.80352 0.67188 1.00000
  Cl12 Cl 0.02090 0.30352 0.17188 1.00000
  Cl13 Cl 0.47768 0.67720 0.08453 1.00000
  Cl14 Cl 0.76058 0.17720 0.58453 1.00000
  Cl15 Cl 0.73765 0.45747 0.57823 1.00000
  Cl16 Cl 0.22666 0.95747 0.07823 1.00000
  Cl17 Cl 0.70211 0.22776 0.16943 1.00000
  Cl18 Cl 0.90070 0.72776 0.66943 1.00000

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