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Mn4In4(SeS)5

Alexandria ALEX

Alex-ID: agm005289399 · 空间群: Cm (#8)

基础信息

化学式
Mn4In4(SeS)5
Alex-ID
agm005289399
元素数
4
位点数
18
空间群
Cm (#8)
晶系
monoclinic
体积
451.84
ų
晶胞参数 a
16.9634
Å
晶胞参数 b
16.9634
Å
晶胞参数 c
6.9374
Å
α 角
79.15
°
β 角
79.15
°
γ 角
13.33
°

组成

元素组成(原子分数)
组成信息
化学式
Mn4In4(SeS)5
Mn
4.00 · 22.2%
In
4.00 · 22.2%
Se
5.00 · 27.8%
S
5.00 · 27.8%

能量与稳定性

凸包上方能量
0.0579
eV/atom
形成能
-0.6637
eV/atom
校正后总能量
-97.7937
eV
原始总能量
-94.4764
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
2.4129
总磁矩
19.7440
μB

其他信息

原型 ID

A4B4C5D5_0_spg8

分解产物

Mn(InS2)2 MnS In2Se3

计算时间

2023-05-07 22:13:28.711215

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: agm005289399).

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 agm005289399
data_agm005289399
_cell_length_a     16.96338
_cell_length_b     16.96338
_cell_length_c     6.93740
_cell_angle_alpha  79.14866
_cell_angle_beta   79.14866
_cell_angle_gamma  13.32769
_cell_volume       451.84077
_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 0.79293 0.79293 0.82894 1.00000
  Mn2 Mn 0.29021 0.29021 0.37158 1.00000
  Mn3 Mn 0.20307 0.20307 0.14349 1.00000
  Mn4 Mn 0.70243 0.70243 0.62930 1.00000
  In1 In 0.59488 0.59488 0.07273 1.00000
  In2 In 0.09202 0.09202 0.57594 1.00000
  In3 In 0.40579 0.40579 0.92959 1.00000
  In4 In 0.90403 0.90403 0.43220 1.00000
  Se1 Se 0.32867 0.32867 0.98883 1.00000
  Se2 Se 0.44411 0.44411 0.22829 1.00000
  Se3 Se 0.94497 0.94497 0.72198 1.00000
  Se4 Se 0.55340 0.55340 0.78412 1.00000
  Se5 Se 0.05452 0.05452 0.27533 1.00000
  S1 S 0.24848 0.24848 0.75333 1.00000
  S2 S 0.74574 0.74574 0.27597 1.00000
  S3 S 0.16540 0.16540 0.50628 1.00000
  S4 S 0.66839 0.66839 0.00133 1.00000
  S5 S 0.83043 0.83043 0.48078 1.00000
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