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SbS4N3

Alexandria ALEX

Alex-ID: agm005490004 · 空间群: P1 (#1)

基础信息

化学式
SbS4N3
Alex-ID
agm005490004
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
190.50
ų
晶胞参数 a
6.1431
Å
晶胞参数 b
4.9627
Å
晶胞参数 c
7.3956
Å
α 角
111.56
°
β 角
106.70
°
γ 角
100.17
°

组成

元素组成(原子分数)
组成信息
化学式
SbS4N3
Sb
1.00 · 12.5%
S
4.00 · 50.0%
N
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.5314
eV/atom
形成能
0.0781
eV/atom
校正后总能量
-43.8650
eV
原始总能量
-41.2111
eV

电子结构

间接带隙
0.1847
eV
直接带隙
0.3263
eV
费米能级态密度
1.1483
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_646_spg1

分解产物

Sb(SN)2 SN SbS2

计算时间

2023-03-19 05:40:45.505423

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: agm005490004).

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 agm005490004
data_agm005490004
_cell_length_a     6.14313
_cell_length_b     4.96270
_cell_length_c     7.39559
_cell_angle_alpha  111.55950
_cell_angle_beta   106.69980
_cell_angle_gamma  100.17225
_cell_volume       190.50253
_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
  Sb1 Sb 0.17089 0.93502 0.07240 1.00000
  S1 S 0.15905 0.25280 0.55459 1.00000
  S2 S 0.72273 0.93047 0.96947 1.00000
  S3 S 0.87530 0.65693 0.61656 1.00000
  S4 S 0.79224 0.29074 0.90460 1.00000
  N1 N 0.98265 0.42091 0.47304 1.00000
  N2 N 0.06651 0.47055 0.02188 1.00000
  N3 N 0.23062 0.04257 0.38744 1.00000
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