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CsGaCl4

Alexandria ALEX

Alex-ID: agm005754141 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
CsGaCl4
Alex-ID
agm005754141
元素数
3
位点数
12
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
487.91
ų
晶胞参数 a
6.6553
Å
晶胞参数 b
7.0599
Å
晶胞参数 c
10.3840
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsGaCl4
Cs
2.00 · 16.7%
Ga
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0124
eV/atom
形成能
-1.9195
eV/atom
校正后总能量
-40.8358
eV
原始总能量
-40.8358
eV

电子结构

间接带隙
4.6849
eV
直接带隙
4.8190
eV
费米能级态密度
0.0000
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC4_1261_spg31

分解产物

CsGaCl4

计算时间

2023-07-27 22:38:57.837492

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: agm005754141).

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 agm005754141
data_agm005754141
_cell_length_a     6.65532
_cell_length_b     7.05995
_cell_length_c     10.38402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.90560
_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 0.23323 0.01904 0.00000 1.00000
  Cs2 Cs 0.76677 0.51904 0.50000 1.00000
  Ga1 Ga 0.67905 0.52060 0.00000 1.00000
  Ga2 Ga 0.32095 0.02060 0.50000 1.00000
  Cl1 Cl 0.34662 0.53689 0.00000 1.00000
  Cl2 Cl 0.74994 0.21551 0.00000 1.00000
  Cl3 Cl 0.80026 0.66802 0.17000 1.00000
  Cl4 Cl 0.19974 0.16802 0.33000 1.00000
  Cl5 Cl 0.25006 0.71551 0.50000 1.00000
  Cl6 Cl 0.65338 0.03689 0.50000 1.00000
  Cl7 Cl 0.19974 0.16802 0.67000 1.00000
  Cl8 Cl 0.80026 0.66802 0.83000 1.00000
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