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Ni2SbS3

Alexandria ALEX

Alex-ID: agm005698049 · 空间群: R-3m (#166)

基础信息

化学式
Ni2SbS3
Alex-ID
agm005698049
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
211.24
ų
晶胞参数 a
6.6912
Å
晶胞参数 b
6.6912
Å
晶胞参数 c
6.6787
Å
α 角
59.94
°
β 角
59.94
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2SbS3
Ni
4.00 · 33.3%
Sb
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1399
eV/atom
形成能
-0.5300
eV/atom
校正后总能量
-62.5045
eV
原始总能量
-58.5237
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
6.4658
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2203_spg166

分解产物

NiSbS Sb2S3 NiS

计算时间

2023-08-25 04:06:33.080071

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: agm005698049).

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 agm005698049
data_agm005698049
_cell_length_a     6.69121
_cell_length_b     6.69121
_cell_length_c     6.67873
_cell_angle_alpha  59.93813
_cell_angle_beta   59.93815
_cell_angle_gamma  60.00002
_cell_volume       211.24245
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.21859 0.21859 0.34422 1.00000
  Sb2 Sb 0.78141 0.78141 0.65578 1.00000
  S1 S 0.23896 0.73573 0.78634 1.00000
  S2 S 0.73573 0.23896 0.78634 1.00000
  S3 S 0.23896 0.23896 0.78634 1.00000
  S4 S 0.26427 0.76104 0.21366 1.00000
  S5 S 0.76104 0.26427 0.21366 1.00000
  S6 S 0.76104 0.76104 0.21366 1.00000
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