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Cs2GaB

Alexandria ALEX

Alex-ID: agm005497866 · 空间群: I-42d (#122)

基础信息

化学式
Cs2GaB
Alex-ID
agm005497866
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
374.15
ų
晶胞参数 a
9.9498
Å
晶胞参数 b
9.9498
Å
晶胞参数 c
9.9498
Å
α 角
92.24
°
β 角
92.24
°
γ 角
157.20
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2GaB
Cs
4.00 · 50.0%
Ga
2.00 · 25.0%
B
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.4650
eV/atom
形成能
0.3947
eV/atom
校正后总能量
-19.6815
eV
原始总能量
-19.6815
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2437
eV
费米能级态密度
8.7043
总磁矩
0.0005
μB

其他信息

原型 ID

ABC2_1069_spg122

分解产物

Cs8Ga11 Cs B

计算时间

2023-03-18 08:49:29.602813

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: agm005497866).

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 agm005497866
data_agm005497866
_cell_length_a     9.94980
_cell_length_b     9.94980
_cell_length_c     9.94980
_cell_angle_alpha  92.23861
_cell_angle_beta   92.23861
_cell_angle_gamma  157.20214
_cell_volume       374.14660
_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 0.62500 0.34113 0.21613 1.00000
  Cs2 Cs 0.12500 0.40887 0.78387 1.00000
  Cs3 Cs 0.65887 0.87500 0.28387 1.00000
  Cs4 Cs 0.59113 0.37500 0.71613 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.75000 0.25000 0.50000 1.00000
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