CsGaCl4

Alexandria ALEX

Alex-ID: agm078294341 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

CsGaCl4

Alex-ID

agm078294341

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

470.64

Å³

晶胞参数 a

6.7669

晶胞参数 b

6.9223

晶胞参数 c

11.5094

α 角

90.01

β 角

90.01

γ 角

119.19

组成

元素组成（原子分数）

组成信息

化学式

CsGaCl4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0054

eV/atom

形成能

-1.9265

eV/atom

校正后总能量

-40.9199

原始总能量

-40.9199

电子结构

间接带隙

4.6503

直接带隙

4.7301

费米能级态密度

0.0000

总磁矩

0.0005

μB

其他信息

原型 ID

ABC4_11_spg63

分解产物

CsGaCl4

计算时间

2025-01-12 17:34:32

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: agm078294341).

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

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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 agm078294341
data_agm078294341
_cell_length_a     6.76690
_cell_length_b     6.92228
_cell_length_c     11.50936
_cell_angle_alpha  90.01312
_cell_angle_beta   90.00591
_cell_angle_gamma  119.19495
_cell_volume       470.63818
_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
  Cs1 Cs 0.78464 0.56970 0.25040 1.00000
  Cs2 Cs 0.21500 0.43044 0.75033 1.00000
  Ga1 Ga 0.55841 0.00076 0.99996 1.00000
  Ga2 Ga 0.44164 0.99921 0.49990 1.00000
  Cl1 Cl 0.52623 0.29969 0.97445 1.00000
  Cl2 Cl 0.47368 0.70014 0.47450 1.00000
  Cl3 Cl 0.22670 0.70345 0.02543 1.00000
  Cl4 Cl 0.77351 0.29647 0.52521 1.00000
  Cl5 Cl 0.22122 0.94037 0.65265 1.00000
  Cl6 Cl 0.77905 0.05984 0.15267 1.00000
  Cl7 Cl 0.28084 0.05957 0.34725 1.00000
  Cl8 Cl 0.71906 0.94034 0.84725 1.00000

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