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Mn5Hg3

Alexandria ALEX

Alex-ID: agm005497534 · 空间群: Cmmm (#65)

基础信息

化学式
Mn5Hg3
Alex-ID
agm005497534
元素数
2
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
138.12
ų
晶胞参数 a
5.7986
Å
晶胞参数 b
5.7986
Å
晶胞参数 c
4.1147
Å
α 角
90.00
°
β 角
90.00
°
γ 角
93.33
°

组成

元素组成(原子分数)
组成信息
化学式
Mn5Hg3
Mn
5.00 · 62.5%
Hg
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.4298
eV/atom
形成能
0.4298
eV/atom
校正后总能量
-43.4919
eV
原始总能量
-43.4919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
7.5818
总磁矩
18.5885
μB

其他信息

原型 ID

A3B5_3_spg65

分解产物

Hg Mn

计算时间

2023-03-19 02:06:50.882928

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: agm005497534).

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 agm005497534
data_agm005497534
_cell_length_a     5.79856
_cell_length_b     5.79856
_cell_length_c     4.11469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.33373
_cell_volume       138.11524
_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 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.74572 0.74572 0.50000 1.00000
  Mn5 Mn 0.25428 0.25428 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.77051 0.22949 0.50000 1.00000
  Hg3 Hg 0.22949 0.77051 0.50000 1.00000
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