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AsS7

Alexandria ALEX

Alex-ID: agm046443959 · 空间群: P1 (#1)

基础信息

化学式
AsS7
Alex-ID
agm046443959
元素数
2
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
299.70
ų
晶胞参数 a
5.7514
Å
晶胞参数 b
5.8061
Å
晶胞参数 c
10.5902
Å
α 角
59.75
°
β 角
101.01
°
γ 角
97.21
°

组成

元素组成(原子分数)
组成信息
化学式
AsS7
As
1.00 · 12.5%
S
7.00 · 87.5%

能量与稳定性

凸包上方能量
0.0710
eV/atom
形成能
-0.4761
eV/atom
校正后总能量
-37.3505
eV
原始总能量
-32.7063
eV

电子结构

间接带隙
0.4786
eV
直接带隙
0.7209
eV
费米能级态密度
-0.1881
总磁矩
0.9909
μB

其他信息

原型 ID

AB7_74_spg2

分解产物

AsS2 AsS11

计算时间

2024-12-25 15:52:41

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: agm046443959).

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 agm046443959
data_agm046443959
_cell_length_a     5.75142
_cell_length_b     5.80615
_cell_length_c     10.59020
_cell_angle_alpha  59.75326
_cell_angle_beta   101.01303
_cell_angle_gamma  97.20807
_cell_volume       299.69662
_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
  As1 As 0.27755 0.63385 0.53811 1.00000
  S1 S 0.12522 0.34886 0.45402 1.00000
  S2 S 0.26748 0.02248 0.30843 1.00000
  S3 S 0.68509 0.58217 0.58356 1.00000
  S4 S 0.71395 0.96791 0.86470 1.00000
  S5 S 0.74496 0.38596 0.80687 1.00000
  S6 S 0.77732 0.76182 0.07743 1.00000
  S7 S 0.40843 0.29694 0.36689 1.00000
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