Cr(CoS2)3

Alexandria ALEX

Alex-ID: agm071241392 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Cr(CoS2)3

Alex-ID

agm071241392

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

809.29

Å³

晶胞参数 a

9.3190

晶胞参数 b

9.3190

晶胞参数 c

9.3190

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cr(CoS2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.2711

eV/atom

形成能

-0.6284

eV/atom

校正后总能量

-248.1725

原始总能量

-232.2495

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

31.6444

总磁矩

-6.6982

μB

其他信息

原型 ID

AB3C6_2671_spg212

分解产物

Co3S4 CrS2

计算时间

2024-08-07 07:57:35.457194

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: agm071241392).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071241392
data_agm071241392
_cell_length_a     9.31899
_cell_length_b     9.31899
_cell_length_c     9.31899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       809.29445
_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 0.12500 0.12500 0.12500 1.00000
  Cr2 Cr 0.37500 0.87500 0.62500 1.00000
  Cr3 Cr 0.87500 0.62500 0.37500 1.00000
  Cr4 Cr 0.62500 0.37500 0.87500 1.00000
  Co1 Co 0.12500 0.66796 0.58204 1.00000
  Co2 Co 0.37500 0.33204 0.08204 1.00000
  Co3 Co 0.87500 0.16796 0.91796 1.00000
  Co4 Co 0.62500 0.83204 0.41796 1.00000
  Co5 Co 0.58204 0.12500 0.66796 1.00000
  Co6 Co 0.08204 0.37500 0.33204 1.00000
  Co7 Co 0.91796 0.87500 0.16796 1.00000
  Co8 Co 0.41796 0.62500 0.83204 1.00000
  Co9 Co 0.66796 0.58204 0.12500 1.00000
  Co10 Co 0.33204 0.08204 0.37500 1.00000
  Co11 Co 0.16796 0.91796 0.87500 1.00000
  Co12 Co 0.83204 0.41796 0.62500 1.00000
  S1 S 0.86246 0.37070 0.39902 1.00000
  S2 S 0.63754 0.62930 0.89902 1.00000
  S3 S 0.13754 0.87070 0.10098 1.00000
  S4 S 0.36246 0.12930 0.60098 1.00000
  S5 S 0.39902 0.86246 0.37070 1.00000
  S6 S 0.89902 0.63754 0.62930 1.00000
  S7 S 0.10098 0.13754 0.87070 1.00000
  S8 S 0.60098 0.36246 0.12930 1.00000
  S9 S 0.37070 0.39902 0.86246 1.00000
  S10 S 0.62930 0.89902 0.63754 1.00000
  S11 S 0.87070 0.10098 0.13754 1.00000
  S12 S 0.12930 0.60098 0.36246 1.00000
  S13 S 0.62070 0.61246 0.35098 1.00000
  S14 S 0.87930 0.38754 0.85098 1.00000
  S15 S 0.12070 0.88754 0.64902 1.00000
  S16 S 0.37930 0.11246 0.14902 1.00000
  S17 S 0.11246 0.14902 0.37930 1.00000
  S18 S 0.88754 0.64902 0.12070 1.00000
  S19 S 0.38754 0.85098 0.87930 1.00000
  S20 S 0.61246 0.35098 0.62070 1.00000
  S21 S 0.64902 0.12070 0.88754 1.00000
  S22 S 0.14902 0.37930 0.11246 1.00000
  S23 S 0.35098 0.62070 0.61246 1.00000
  S24 S 0.85098 0.87930 0.38754 1.00000

获取直接链接