导航

HEAS Data Platform · 材料科学计算数据库

KGa3Cl8

Alexandria ALEX

Alex-ID: agm005995344 · 空间群: C2/m (#12)

基础信息

化学式
KGa3Cl8
Alex-ID
agm005995344
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
413.07
ų
晶胞参数 a
6.6585
Å
晶胞参数 b
6.6585
Å
晶胞参数 c
10.0234
Å
α 角
91.37
°
β 角
91.37
°
γ 角
68.42
°

组成

元素组成(原子分数)
组成信息
化学式
KGa3Cl8
K
1.00 · 8.3%
Ga
3.00 · 25.0%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-1.6422
eV/atom
校正后总能量
-39.9276
eV
原始总能量
-39.9276
eV

电子结构

间接带隙
3.7341
eV
直接带隙
3.8409
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_37_spg12

分解产物

GaCl2 KGaCl4

计算时间

2023-09-07 23:01:59.681430

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: agm005995344).

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 agm005995344
data_agm005995344
_cell_length_a     6.65847
_cell_length_b     6.65847
_cell_length_c     10.02342
_cell_angle_alpha  91.37169
_cell_angle_beta   91.37169
_cell_angle_gamma  68.42099
_cell_volume       413.07115
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.61417 0.61417 0.25703 1.00000
  Ga2 Ga 0.38583 0.38583 0.74297 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.26445 0.74507 0.74080 1.00000
  Cl2 Cl 0.71042 0.71042 0.06872 1.00000
  Cl3 Cl 0.74507 0.26445 0.74080 1.00000
  Cl4 Cl 0.27193 0.27193 0.56024 1.00000
  Cl5 Cl 0.25493 0.73555 0.25920 1.00000
  Cl6 Cl 0.72807 0.72807 0.43976 1.00000
  Cl7 Cl 0.73555 0.25493 0.25920 1.00000
  Cl8 Cl 0.28958 0.28958 0.93128 1.00000
获取直接链接