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MnIrSe6

Alexandria ALEX

Alex-ID: agm071230282 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
MnIrSe6
Alex-ID
agm071230282
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,043.27
ų
晶胞参数 a
10.1422
Å
晶胞参数 b
10.1422
Å
晶胞参数 c
10.1422
Å
α 角
90.00
°
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
MnIrSe6
Mn
4.00 · 12.5%
Ir
4.00 · 12.5%
Se
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.1121
eV/atom
形成能
-0.1950
eV/atom
校正后总能量
-162.1360
eV
原始总能量
-162.1360
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
6.8593
总磁矩
12.0280
μB

其他信息

原型 ID

ABC6_1361_spg212

分解产物

MnSe2 Ir3Se8 Se

计算时间

2024-08-07 02:40:52.150553

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: agm071230282).

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 agm071230282
data_agm071230282
_cell_length_a     10.14221
_cell_length_b     10.14221
_cell_length_c     10.14221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1043.27201
_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 0.12500 0.12500 0.12500 1.00000
  Mn2 Mn 0.37500 0.87500 0.62500 1.00000
  Mn3 Mn 0.87500 0.62500 0.37500 1.00000
  Mn4 Mn 0.62500 0.37500 0.87500 1.00000
  Ir1 Ir 0.62500 0.62500 0.62500 1.00000
  Ir2 Ir 0.87500 0.37500 0.12500 1.00000
  Ir3 Ir 0.37500 0.12500 0.87500 1.00000
  Ir4 Ir 0.12500 0.87500 0.37500 1.00000
  Se1 Se 0.25345 0.95122 0.00430 1.00000
  Se2 Se 0.24655 0.04878 0.50430 1.00000
  Se3 Se 0.74655 0.45122 0.49570 1.00000
  Se4 Se 0.75345 0.54878 0.99570 1.00000
  Se5 Se 0.00430 0.25345 0.95122 1.00000
  Se6 Se 0.50430 0.24655 0.04878 1.00000
  Se7 Se 0.49570 0.74655 0.45122 1.00000
  Se8 Se 0.99570 0.75345 0.54878 1.00000
  Se9 Se 0.95122 0.00430 0.25345 1.00000
  Se10 Se 0.04878 0.50430 0.24655 1.00000
  Se11 Se 0.45122 0.49570 0.74655 1.00000
  Se12 Se 0.54878 0.99570 0.75345 1.00000
  Se13 Se 0.20122 0.00345 0.74570 1.00000
  Se14 Se 0.29878 0.99655 0.24570 1.00000
  Se15 Se 0.70122 0.49655 0.25430 1.00000
  Se16 Se 0.79878 0.50345 0.75430 1.00000
  Se17 Se 0.50345 0.75430 0.79878 1.00000
  Se18 Se 0.49655 0.25430 0.70122 1.00000
  Se19 Se 0.99655 0.24570 0.29878 1.00000
  Se20 Se 0.00345 0.74570 0.20122 1.00000
  Se21 Se 0.25430 0.70122 0.49655 1.00000
  Se22 Se 0.75430 0.79878 0.50345 1.00000
  Se23 Se 0.74570 0.20122 0.00345 1.00000
  Se24 Se 0.24570 0.29878 0.99655 1.00000
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