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Al(CrS2)2

Alexandria ALEX

Alex-ID: agm005935643 · 空间群: Fd-3m (#227)

基础信息

化学式
Al(CrS2)2
Alex-ID
agm005935643
元素数
3
位点数
14
空间群
Fd-3m (#227)
晶系
cubic
体积
251.36
ų
晶胞参数 a
7.0860
Å
晶胞参数 b
7.0860
Å
晶胞参数 c
7.0829
Å
α 角
59.99
°
β 角
59.99
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Al(CrS2)2
Cr
4.00 · 28.6%
S
8.00 · 57.1%
Al
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0288
eV/atom
形成能
-1.1497
eV/atom
校正后总能量
-95.1002
eV
原始总能量
-89.7925
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
6.1834
总磁矩
12.8482
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

AlCr5S8 Al2S3 Cr

计算时间

2023-10-19 20:42:40

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: agm005935643).

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 agm005935643
data_agm005935643
_cell_length_a     7.08600
_cell_length_b     7.08600
_cell_length_c     7.08288
_cell_angle_alpha  59.98786
_cell_angle_beta   59.98786
_cell_angle_gamma  90.01097
_cell_volume       251.35957
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cr4 Cr 0.50000 0.00000 0.00000 1.00000
  S1 S 0.25733 0.77241 0.98532 1.00000
  S2 S 0.74267 0.22759 0.01468 1.00000
  S3 S 0.27241 0.75733 0.48532 1.00000
  S4 S 0.25771 0.24263 0.51466 1.00000
  S5 S 0.25737 0.24229 0.98534 1.00000
  S6 S 0.74229 0.75737 0.48534 1.00000
  S7 S 0.72759 0.24267 0.51468 1.00000
  S8 S 0.74263 0.75771 0.01466 1.00000
  Al1 Al 0.87503 0.62497 0.75000 1.00000
  Al2 Al 0.12497 0.37503 0.25000 1.00000
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