导航

HEAS Data Platform · 材料科学计算数据库

InS11

Alexandria ALEX

Alex-ID: agm062546972 · 空间群: P1 (#1)

基础信息

化学式
InS11
Alex-ID
agm062546972
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
416.32
ų
晶胞参数 a
5.6895
Å
晶胞参数 b
10.8118
Å
晶胞参数 c
11.3080
Å
α 角
132.32
°
β 角
77.27
°
γ 角
75.28
°

组成

元素组成(原子分数)
组成信息
化学式
InS11
In
1.00 · 8.3%
S
11.00 · 91.7%

能量与稳定性

凸包上方能量
0.0440
eV/atom
形成能
-0.5786
eV/atom
校正后总能量
-55.1148
eV
原始总能量
-47.8167
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
6.0956
总磁矩
0.0000
μB

其他信息

原型 ID

AB11_76_spg1

分解产物

InS12 In2S3

计算时间

2024-09-22 04:37:36.672396

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: agm062546972).

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 agm062546972
data_agm062546972
_cell_length_a     5.68951
_cell_length_b     10.81182
_cell_length_c     11.30801
_cell_angle_alpha  132.32357
_cell_angle_beta   77.27496
_cell_angle_gamma  75.28153
_cell_volume       416.32094
_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 0.88919 0.25405 0.06380 1.00000
  S1 S 0.51874 0.52563 0.53860 1.00000
  S2 S 0.10193 0.02778 0.47231 1.00000
  S3 S 0.35261 0.37733 0.94067 1.00000
  S4 S 0.91010 0.96144 0.96399 1.00000
  S5 S 0.58407 0.10784 0.39917 1.00000
  S6 S 0.53054 0.87201 0.31718 1.00000
  S7 S 0.00707 0.98268 0.27282 1.00000
  S8 S 0.39592 0.48694 0.15908 1.00000
  S9 S 0.32459 0.13500 0.80703 1.00000
  S10 S 0.09285 0.73859 0.67442 1.00000
  S11 S 0.79241 0.53071 0.39093 1.00000
获取直接链接