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CrIn2S3

Alexandria ALEX

Alex-ID: agm017394151 · 空间群: C2/m (#12)

基础信息

化学式
CrIn2S3
Alex-ID
agm017394151
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
257.21
ų
晶胞参数 a
6.4012
Å
晶胞参数 b
6.4012
Å
晶胞参数 c
7.5489
Å
α 角
81.96
°
β 角
98.04
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
CrIn2S3
Cr
2.00 · 16.7%
In
4.00 · 33.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0803
eV/atom
形成能
-0.7955
eV/atom
校正后总能量
-64.6362
eV
原始总能量
-60.6555
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0126
eV
费米能级态密度
1.0321
总磁矩
6.0607
μB

其他信息

原型 ID

AB2C3_1840_spg65

分解产物

Cr5InS8 InS In

计算时间

2025-04-14 08:59:08

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: agm017394151).

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 agm017394151
data_agm017394151
_cell_length_a     6.40123
_cell_length_b     6.40123
_cell_length_c     7.54893
_cell_angle_alpha  81.96202
_cell_angle_beta   98.03798
_cell_angle_gamma  60.00548
_cell_volume       257.20927
_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 0.66701 0.66701 0.50000 1.00000
  Cr2 Cr 0.33299 0.33299 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.84303 0.84303 0.00000 1.00000
  In4 In 0.15697 0.15697 0.00000 1.00000
  S1 S 0.70298 0.29702 0.67745 1.00000
  S2 S 0.29702 0.70298 0.32255 1.00000
  S3 S 0.06236 0.57977 0.68774 1.00000
  S4 S 0.42023 0.93764 0.68774 1.00000
  S5 S 0.57977 0.06236 0.31226 1.00000
  S6 S 0.93764 0.42023 0.31226 1.00000
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