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MgCrWS4

Alexandria ALEX

Alex-ID: agm005257917 · 空间群: Cm (#8)

基础信息

化学式
MgCrWS4
Alex-ID
agm005257917
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
266.85
ų
晶胞参数 a
7.2439
Å
晶胞参数 b
7.2439
Å
晶胞参数 c
6.8774
Å
α 角
62.37
°
β 角
62.37
°
γ 角
61.42
°

组成

元素组成(原子分数)
组成信息
化学式
MgCrWS4
Mg
2.00 · 14.3%
Cr
2.00 · 14.3%
W
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1981
eV/atom
形成能
-1.1121
eV/atom
校正后总能量
-96.9319
eV
原始总能量
-91.6242
eV

电子结构

间接带隙
0.0137
eV
直接带隙
0.1111
eV
费米能级态密度
1.5154
总磁矩
6.0471
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

Mg(CrS2)2 MgS Cr WS2

计算时间

2023-05-06 17:31:59.098228

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: agm005257917).

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 agm005257917
data_agm005257917
_cell_length_a     7.24389
_cell_length_b     7.24389
_cell_length_c     6.87742
_cell_angle_alpha  62.36671
_cell_angle_beta   62.36671
_cell_angle_gamma  61.42336
_cell_volume       266.84899
_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
  Mg1 Mg 0.89368 0.89368 0.36148 1.00000
  Mg2 Mg 0.13699 0.13699 0.61161 1.00000
  Cr1 Cr 0.50523 0.98519 0.00676 1.00000
  Cr2 Cr 0.98519 0.50523 0.00676 1.00000
  W1 W 0.50169 0.50169 0.54594 1.00000
  W2 W 0.49856 0.49856 0.95054 1.00000
  S1 S 0.73192 0.73192 0.78013 1.00000
  S2 S 0.21733 0.73928 0.76812 1.00000
  S3 S 0.73928 0.21733 0.76812 1.00000
  S4 S 0.26638 0.26638 0.76604 1.00000
  S5 S 0.29752 0.72650 0.23671 1.00000
  S6 S 0.73292 0.73292 0.25691 1.00000
  S7 S 0.26343 0.26343 0.20321 1.00000
  S8 S 0.72650 0.29752 0.23671 1.00000
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