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CrS11

Alexandria ALEX

Alex-ID: agm039005658 · 空间群: P1 (#1)

基础信息

化学式
CrS11
Alex-ID
agm039005658
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
340.39
ų
晶胞参数 a
5.9816
Å
晶胞参数 b
5.7469
Å
晶胞参数 c
10.9643
Å
α 角
104.78
°
β 角
102.95
°
γ 角
102.24
°

组成

元素组成(原子分数)
组成信息
化学式
CrS11
Cr
1.00 · 8.3%
S
11.00 · 91.7%

能量与稳定性

凸包上方能量
0.0566
eV/atom
形成能
-0.5756
eV/atom
校正后总能量
-61.9328
eV
原始总能量
-54.6348
eV

电子结构

间接带隙
0.3447
eV
直接带隙
0.4103
eV
费米能级态密度
0.2234
总磁矩
1.9505
μB

其他信息

原型 ID

AB11_179_spg1

分解产物

CrS9 CrS15

计算时间

2025-02-01 19:07:26

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: agm039005658).

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 agm039005658
data_agm039005658
_cell_length_a     5.98163
_cell_length_b     5.74690
_cell_length_c     10.96427
_cell_angle_alpha  104.77518
_cell_angle_beta   102.94702
_cell_angle_gamma  102.23713
_cell_volume       340.38929
_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 0.07216 0.92662 0.07187 1.00000
  S1 S 0.15836 0.89297 0.29619 1.00000
  S2 S 0.80937 0.71908 0.86441 1.00000
  S3 S 0.83718 0.14898 0.73583 1.00000
  S4 S 0.40658 0.14706 0.87871 1.00000
  S5 S 0.23896 0.35927 0.12361 1.00000
  S6 S 0.72676 0.98698 0.13327 1.00000
  S7 S 0.46913 0.02147 0.70168 1.00000
  S8 S 0.48053 0.89124 0.37469 1.00000
  S9 S 0.41344 0.86758 0.98064 1.00000
  S10 S 0.97456 0.53099 0.11923 1.00000
  S11 S 0.91297 0.50777 0.71987 1.00000
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