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InS7

Alexandria ALEX

Alex-ID: agm032164959 · 空间群: P1 (#1)

基础信息

化学式
InS7
Alex-ID
agm032164959
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
549.03
ų
晶胞参数 a
6.9445
Å
晶胞参数 b
8.3221
Å
晶胞参数 c
10.1378
Å
α 角
110.34
°
β 角
88.51
°
γ 角
91.81
°

组成

元素组成(原子分数)
组成信息
化学式
InS7
In
2.00 · 12.5%
S
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0378
eV/atom
形成能
-0.6260
eV/atom
校正后总能量
-73.3397
eV
原始总能量
-64.0512
eV

电子结构

间接带隙
1.6741
eV
直接带隙
1.7535
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB7_208_spg1

分解产物

InS12 In2S3

计算时间

2024-09-25 12:05:30.624780

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: agm032164959).

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 agm032164959
data_agm032164959
_cell_length_a     6.94451
_cell_length_b     8.32207
_cell_length_c     10.13782
_cell_angle_alpha  110.33636
_cell_angle_beta   88.50888
_cell_angle_gamma  91.81040
_cell_volume       549.02697
_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 0.82054 0.65190 0.84520 1.00000
  In2 In 0.14743 0.00551 0.05857 1.00000
  S1 S 0.27782 0.98785 0.55862 1.00000
  S2 S 0.25349 0.14582 0.30475 1.00000
  S3 S 0.01789 0.67191 0.60018 1.00000
  S4 S 0.81619 0.32272 0.52859 1.00000
  S5 S 0.59107 0.86800 0.00337 1.00000
  S6 S 0.12661 0.69346 0.96089 1.00000
  S7 S 0.71454 0.24595 0.97840 1.00000
  S8 S 0.23942 0.19911 0.92464 1.00000
  S9 S 0.83932 0.50296 0.43633 1.00000
  S10 S 0.62126 0.41019 0.69574 1.00000
  S11 S 0.33180 0.93200 0.35134 1.00000
  S12 S 0.99577 0.92117 0.60857 1.00000
  S13 S 0.75327 0.08667 0.09895 1.00000
  S14 S 0.45358 0.35478 0.04586 1.00000
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