导航

HEAS Data Platform · 材料科学计算数据库

Cs2In12Ga7

Alexandria ALEX

Alex-ID: agm005673790 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Cs2In12Ga7
Alex-ID
agm005673790
元素数
3
位点数
21
空间群
P-3 (#147)
晶系
trigonal
体积
580.19
ų
晶胞参数 a
4.9866
Å
晶胞参数 b
11.5909
Å
晶胞参数 c
11.5909
Å
α 角
120.00
°
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
Cs2In12Ga7
Cs
2.00 · 9.5%
In
12.00 · 57.1%
Ga
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0518
eV/atom
形成能
-0.0132
eV/atom
校正后总能量
-56.4317
eV
原始总能量
-56.4317
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.5687
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7C12_16_spg147

分解产物

CsGa7 In CsGa3

计算时间

2023-06-21 08:05:06.324214

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: agm005673790).

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 agm005673790
data_agm005673790
_cell_length_a     4.98657
_cell_length_b     11.59090
_cell_length_c     11.59092
_cell_angle_alpha  120.00011
_cell_angle_beta   90.00016
_cell_angle_gamma  89.99996
_cell_volume       580.18579
_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 0.24663 0.33333 0.66667 1.00000
  Cs2 Cs 0.75337 0.66667 0.33333 1.00000
  In1 In 0.25419 0.64308 0.06687 1.00000
  In2 In 0.25419 0.42379 0.35692 1.00000
  In3 In 0.25419 0.93313 0.57621 1.00000
  In4 In 0.74581 0.35692 0.93313 1.00000
  In5 In 0.74581 0.57621 0.64308 1.00000
  In6 In 0.74581 0.06687 0.42379 1.00000
  In7 In 0.22938 0.11627 0.25028 1.00000
  In8 In 0.22938 0.13401 0.88373 1.00000
  In9 In 0.22938 0.74972 0.86599 1.00000
  In10 In 0.77062 0.88373 0.74972 1.00000
  In11 In 0.77062 0.86599 0.11627 1.00000
  In12 In 0.77062 0.25028 0.13401 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.25304 0.90317 0.31385 1.00000
  Ga3 Ga 0.25304 0.41068 0.09683 1.00000
  Ga4 Ga 0.25304 0.68615 0.58932 1.00000
  Ga5 Ga 0.74696 0.09683 0.68615 1.00000
  Ga6 Ga 0.74696 0.58932 0.90317 1.00000
  Ga7 Ga 0.74696 0.31385 0.41068 1.00000
获取直接链接