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Mn4Hg3S8

Alexandria ALEX

Alex-ID: agm042526558 · 空间群: R-3m (#166)

基础信息

化学式
Mn4Hg3S8
Alex-ID
agm042526558
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
345.38
ų
晶胞参数 a
9.7837
Å
晶胞参数 b
9.7837
Å
晶胞参数 c
9.7837
Å
α 角
39.78
°
β 角
39.78
°
γ 角
39.78
°

组成

元素组成(原子分数)
组成信息
化学式
Mn4Hg3S8
Mn
4.00 · 26.7%
Hg
3.00 · 20.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0157
eV/atom
形成能
-0.7738
eV/atom
校正后总能量
-82.3878
eV
原始总能量
-77.0801
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
4.9510
总磁矩
11.6819
μB

其他信息

原型 ID

A3B4C8_170_spg166

分解产物

MnS2 Hg

计算时间

2024-12-09 20:04:51

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: agm042526558).

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 agm042526558
data_agm042526558
_cell_length_a     9.78368
_cell_length_b     9.78368
_cell_length_c     9.78368
_cell_angle_alpha  39.78454
_cell_angle_beta   39.78454
_cell_angle_gamma  39.78454
_cell_volume       345.37594
_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 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  S1 S 0.78415 0.78415 0.78415 1.00000
  S2 S 0.21585 0.21585 0.21585 1.00000
  S3 S 0.28429 0.28429 0.78373 1.00000
  S4 S 0.71571 0.71571 0.21627 1.00000
  S5 S 0.78373 0.28429 0.28429 1.00000
  S6 S 0.21627 0.71571 0.71571 1.00000
  S7 S 0.28429 0.78373 0.28429 1.00000
  S8 S 0.71571 0.21627 0.71571 1.00000
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