导航

HEAS Data Platform · 材料科学计算数据库

InSb2S4Cl

Alexandria ALEX

Alex-ID: agm005219005 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
InSb2S4Cl
Alex-ID
agm005219005
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
412.28
ų
晶胞参数 a
10.4164
Å
晶胞参数 b
10.4164
Å
晶胞参数 c
11.9316
Å
α 角
60.83
°
β 角
60.83
°
γ 角
21.52
°

组成

元素组成（原子分数）
组成信息
化学式
InSb2S4Cl
In
2.00 · 12.5%
Sb
4.00 · 25.0%
S
8.00 · 50.0%
Cl
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8681
eV/atom
校正后总能量
-71.4451
eV
原始总能量
-66.1374
eV

电子结构

间接带隙
1.5550
eV
直接带隙
1.6034
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_198_spg12

分解产物

InSb2S4Cl

计算时间

2023-05-07 11:14:40.933438

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: agm005219005).

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 agm005219005
data_agm005219005
_cell_length_a     10.41635
_cell_length_b     10.41635
_cell_length_c     11.93160
_cell_angle_alpha  60.83061
_cell_angle_beta   60.83061
_cell_angle_gamma  21.51783
_cell_volume       412.28438
_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
  In1 In 0.83643 0.83643 0.43462 1.00000
  In2 In 0.16357 0.16357 0.56538 1.00000
  Sb1 Sb 0.54830 0.54830 0.22078 1.00000
  Sb2 Sb 0.20546 0.20546 0.90529 1.00000
  Sb3 Sb 0.45170 0.45170 0.77922 1.00000
  Sb4 Sb 0.79454 0.79454 0.09471 1.00000
  S1 S 0.28710 0.28710 0.34859 1.00000
  S2 S 0.18095 0.18095 0.13259 1.00000
  S3 S 0.96532 0.96532 0.21652 1.00000
  S4 S 0.60176 0.60176 0.98058 1.00000
  S5 S 0.03468 0.03468 0.78348 1.00000
  S6 S 0.71290 0.71290 0.65141 1.00000
  S7 S 0.81905 0.81905 0.86741 1.00000
  S8 S 0.39824 0.39824 0.01942 1.00000
  Cl1 Cl 0.60477 0.60477 0.48117 1.00000
  Cl2 Cl 0.39523 0.39523 0.51883 1.00000
获取直接链接