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CrIn4PbS8

Alexandria ALEX

Alex-ID: agm004920108 · 空间群: R3m (#160)

基础信息

化学式
CrIn4PbS8
Alex-ID
agm004920108
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
336.33
ų
晶胞参数 a
7.8162
Å
晶胞参数 b
7.8162
Å
晶胞参数 c
7.7958
Å
α 角
59.91
°
β 角
59.91
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CrIn4PbS8
Cr
1.00 · 7.1%
In
4.00 · 28.6%
Pb
1.00 · 7.1%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1145
eV/atom
形成能
-0.8253
eV/atom
校正后总能量
-68.9834
eV
原始总能量
-63.6757
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.9117
总磁矩
3.8878
μB

其他信息

原型 ID

ABC4D8_5_spg160

分解产物

InS Cr2S3 In2S3 PbS

计算时间

2022-07-02 15:46:36.593372

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: agm004920108).

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 agm004920108
data_agm004920108
_cell_length_a     7.81620
_cell_length_b     7.81620
_cell_length_c     7.79576
_cell_angle_alpha  59.91324
_cell_angle_beta   59.91324
_cell_angle_gamma  60.00000
_cell_volume       336.32824
_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 0.37644 0.37644 0.87067 1.00000
  In1 In 0.61919 0.61919 0.14242 1.00000
  In2 In 0.00233 0.48958 0.50577 1.00000
  In3 In 0.48958 0.00233 0.50577 1.00000
  In4 In 0.00233 0.00233 0.50577 1.00000
  Pb1 Pb 0.00620 0.00620 0.98139 1.00000
  S1 S 0.26415 0.74725 0.72445 1.00000
  S2 S 0.74725 0.26415 0.72445 1.00000
  S3 S 0.26415 0.26415 0.72445 1.00000
  S4 S 0.24687 0.24687 0.25939 1.00000
  S5 S 0.75011 0.22583 0.27395 1.00000
  S6 S 0.22583 0.75011 0.27395 1.00000
  S7 S 0.75011 0.75011 0.27395 1.00000
  S8 S 0.75547 0.75547 0.73360 1.00000
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