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SbS2N

Alexandria ALEX

Alex-ID: agm005267380 · 空间群: P-1 (#2)

基础信息

化学式
SbS2N
Alex-ID
agm005267380
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
410.99
ų
晶胞参数 a
5.8328
Å
晶胞参数 b
7.7618
Å
晶胞参数 c
10.0964
Å
α 角
84.05
°
β 角
73.44
°
γ 角
69.72
°

组成

元素组成(原子分数)
组成信息
化学式
SbS2N
Sb
4.00 · 25.0%
S
8.00 · 50.0%
N
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.3116
eV/atom
形成能
-0.2175
eV/atom
校正后总能量
-84.7988
eV
原始总能量
-79.4911
eV

电子结构

间接带隙
0.6769
eV
直接带隙
0.7920
eV
费米能级态密度
-0.2122
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8721_spg2

分解产物

Sb(SN)2 SbS2

计算时间

2023-05-07 10:24:53.109402

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: agm005267380).

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 agm005267380
data_agm005267380
_cell_length_a     5.83282
_cell_length_b     7.76180
_cell_length_c     10.09639
_cell_angle_alpha  84.05442
_cell_angle_beta   73.44500
_cell_angle_gamma  69.72358
_cell_volume       410.99088
_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 0.11489 0.30993 0.37484 1.00000
  Sb2 Sb 0.88511 0.69007 0.62516 1.00000
  Sb3 Sb 0.65482 0.13100 0.10170 1.00000
  Sb4 Sb 0.34518 0.86900 0.89830 1.00000
  S1 S 0.63666 0.06713 0.60340 1.00000
  S2 S 0.36334 0.93287 0.39660 1.00000
  S3 S 0.08947 0.23691 0.72482 1.00000
  S4 S 0.91053 0.76309 0.27518 1.00000
  S5 S 0.53034 0.35422 0.28921 1.00000
  S6 S 0.46966 0.64578 0.71079 1.00000
  S7 S 0.22257 0.20482 0.10019 1.00000
  S8 S 0.77743 0.79518 0.89981 1.00000
  N1 N 0.08001 0.36770 0.59951 1.00000
  N2 N 0.91999 0.63230 0.40049 1.00000
  N3 N 0.37075 0.08999 0.72628 1.00000
  N4 N 0.62925 0.91001 0.27372 1.00000
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