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MnSbS

Alexandria ALEX

Alex-ID: agm005703074 · 空间群: P2_1/c (#14)

基础信息

化学式
MnSbS
Alex-ID
agm005703074
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
218.45
ų
晶胞参数 a
5.2724
Å
晶胞参数 b
6.0303
Å
晶胞参数 c
6.8817
Å
α 角
93.21
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnSbS
Mn
4.00 · 33.3%
Sb
4.00 · 33.3%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0869
eV/atom
形成能
-0.5043
eV/atom
校正后总能量
-75.7289
eV
原始总能量
-73.0751
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0152
eV
费米能级态密度
4.7658
总磁矩
3.9554
μB

其他信息

原型 ID

ABC_79_spg14

分解产物

Sb MnS

计算时间

2023-06-18 12:06:00.352540

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: agm005703074).

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 agm005703074
data_agm005703074
_cell_length_a     5.27240
_cell_length_b     6.03031
_cell_length_c     6.88168
_cell_angle_alpha  93.21452
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.45363
_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
  Mn1 Mn 0.47986 0.18290 0.61364 1.00000
  Mn2 Mn 0.97986 0.81710 0.88636 1.00000
  Mn3 Mn 0.52014 0.81710 0.38636 1.00000
  Mn4 Mn 0.02014 0.18290 0.11364 1.00000
  Sb1 Sb 0.27278 0.57016 0.10743 1.00000
  Sb2 Sb 0.22722 0.57016 0.60743 1.00000
  Sb3 Sb 0.72722 0.42984 0.89257 1.00000
  Sb4 Sb 0.77278 0.42984 0.39257 1.00000
  S1 S 0.76785 0.92422 0.62422 1.00000
  S2 S 0.73215 0.92422 0.12422 1.00000
  S3 S 0.23215 0.07578 0.37578 1.00000
  S4 S 0.26785 0.07578 0.87578 1.00000
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