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In3S13

Alexandria ALEX

Alex-ID: agm009296170 · 空间群: P1 (#1)

基础信息

化学式
In3S13
Alex-ID
agm009296170
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
529.47
ų
晶胞参数 a
7.8219
Å
晶胞参数 b
9.0318
Å
晶胞参数 c
9.1231
Å
α 角
104.16
°
β 角
101.57
°
γ 角
115.34
°

组成

元素组成(原子分数)
组成信息
化学式
In3S13
In
3.00 · 18.8%
S
13.00 · 81.3%

能量与稳定性

凸包上方能量
0.1203
eV/atom
形成能
-0.6053
eV/atom
校正后总能量
-71.6510
eV
原始总能量
-63.0260
eV

电子结构

间接带隙
0.3064
eV
直接带隙
0.3672
eV
费米能级态密度
1.1165
总磁矩
0.9900
μB

其他信息

原型 ID

A3B13_44_spg1

分解产物

InS12 In2S3

计算时间

2024-03-18 13:58:57.192444

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: agm009296170).

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 agm009296170
data_agm009296170
_cell_length_a     7.82192
_cell_length_b     9.03180
_cell_length_c     9.12314
_cell_angle_alpha  104.15585
_cell_angle_beta   101.56563
_cell_angle_gamma  115.33922
_cell_volume       529.46715
_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 0.59857 0.86302 0.53502 1.00000
  In2 In 0.70339 0.11369 0.13519 1.00000
  In3 In 0.30581 0.34647 0.37623 1.00000
  S1 S 0.07051 0.94876 0.47727 1.00000
  S2 S 0.62826 0.11731 0.74615 1.00000
  S3 S 0.10881 0.29723 0.95970 1.00000
  S4 S 0.78092 0.38361 0.34963 1.00000
  S5 S 0.57261 0.67777 0.09524 1.00000
  S6 S 0.89673 0.80680 0.58255 1.00000
  S7 S 0.45195 0.98352 0.86256 1.00000
  S8 S 0.02810 0.12769 0.08186 1.00000
  S9 S 0.56851 0.26553 0.44803 1.00000
  S10 S 0.05787 0.17239 0.51360 1.00000
  S11 S 0.50798 0.85699 0.23780 1.00000
  S12 S 0.43355 0.43464 0.09880 1.00000
  S13 S 0.28643 0.60460 0.50036 1.00000
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