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AlGaS2

Alexandria ALEX

Alex-ID: agm005802803 · 空间群: C2/c (#15)

基础信息

化学式
AlGaS2
Alex-ID
agm005802803
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
162.57
ų
晶胞参数 a
3.5584
Å
晶胞参数 b
6.0083
Å
晶胞参数 c
8.0172
Å
α 角
103.07
°
β 角
102.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AlGaS2
Al
2.00 · 25.0%
Ga
2.00 · 25.0%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2120
eV/atom
形成能
-0.9461
eV/atom
校正后总能量
-37.6286
eV
原始总能量
-34.9748
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0568
eV
费米能级态密度
1.3814
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1123_spg15

分解产物

GaS Al2S3 Ga

计算时间

2023-07-11 18:52:48.330448

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: agm005802803).

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 agm005802803
data_agm005802803
_cell_length_a     3.55835
_cell_length_b     6.00828
_cell_length_c     8.01718
_cell_angle_alpha  103.07032
_cell_angle_beta   102.82072
_cell_angle_gamma  90.00006
_cell_volume       162.57340
_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
  Al1 Al 0.54246 0.91873 0.57087 1.00000
  Al2 Al 0.04247 0.41873 0.57088 1.00000
  Ga1 Ga 0.04243 0.91870 0.07087 1.00000
  Ga2 Ga 0.04243 0.41875 0.07088 1.00000
  S1 S 0.14387 0.80172 0.74437 1.00000
  S2 S 0.94106 0.03575 0.39738 1.00000
  S3 S 0.47040 0.53574 0.39738 1.00000
  S4 S 0.61454 0.30172 0.74436 1.00000
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