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Ga2Si2S

Alexandria ALEX

Alex-ID: agm002020105 · 空间群: Cm (#8)

基础信息

化学式
Ga2Si2S
Alex-ID
agm002020105
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
218.51
ų
晶胞参数 a
5.1035
Å
晶胞参数 b
3.7074
Å
晶胞参数 c
11.6226
Å
α 角
90.00
°
β 角
96.47
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2Si2S
Ga
4.00 · 40.0%
Si
4.00 · 40.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1939
eV/atom
形成能
-0.2001
eV/atom
校正后总能量
-44.0656
eV
原始总能量
-42.7387
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2292
eV
费米能级态密度
1.7063
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_960_spg8

分解产物

Ga Si GaS

计算时间

2021-11-13 07:26:03.024008

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: agm002020105).

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 agm002020105
data_agm002020105
_cell_length_a     5.10350
_cell_length_b     3.70738
_cell_length_c     11.62262
_cell_angle_alpha  90.00000
_cell_angle_beta   96.46739
_cell_angle_gamma  90.00000
_cell_volume       218.50735
_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
  Ga1 Ga 0.73324 0.00000 0.14950 1.00000
  Ga2 Ga 0.73324 0.50000 0.64950 1.00000
  Ga3 Ga 0.40432 0.00000 0.43400 1.00000
  Ga4 Ga 0.40432 0.50000 0.93400 1.00000
  Si1 Si 0.36302 0.00000 0.64058 1.00000
  Si2 Si 0.36302 0.50000 0.14058 1.00000
  Si3 Si 0.19481 0.00000 0.23351 1.00000
  Si4 Si 0.19481 0.50000 0.73351 1.00000
  S1 S 0.70975 0.00000 0.94330 1.00000
  S2 S 0.70975 0.50000 0.44330 1.00000
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