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Mn2CoH7

Alexandria ALEX

Alex-ID: agm006206396 · 空间群: R-3m (#166)

基础信息

化学式
Mn2CoH7
Alex-ID
agm006206396
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
82.04
ų
晶胞参数 a
4.2883
Å
晶胞参数 b
4.2882
Å
晶胞参数 c
5.7137
Å
α 角
112.00
°
β 角
67.97
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2CoH7
H
7.00 · 70.0%
Mn
2.00 · 20.0%
Co
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0974
eV/atom
形成能
0.0251
eV/atom
校正后总能量
-47.8899
eV
原始总能量
-47.8899
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
2.6486
总磁矩
9.2696
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

MnCo3H4 H2 MnH2

计算时间

2024-02-01 09:56:28

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: agm006206396).

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 agm006206396
data_agm006206396
_cell_length_a     4.28828
_cell_length_b     4.28824
_cell_length_c     5.71367
_cell_angle_alpha  112.00195
_cell_angle_beta   67.97290
_cell_angle_gamma  119.98921
_cell_volume       82.03585
_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
  H1 H 0.07814 0.75076 0.18111 1.00000
  H2 H 0.86833 0.96081 0.81241 1.00000
  H3 H 0.36846 0.46098 0.81254 1.00000
  H4 H 0.07839 0.25027 0.18137 1.00000
  H5 H 0.47326 0.85573 0.49691 1.00000
  H6 H 0.57790 0.25044 0.18096 1.00000
  H7 H 0.86808 0.46116 0.81222 1.00000
  Mn1 Mn 0.36184 0.96763 0.83128 1.00000
  Mn2 Mn 0.58475 0.74391 0.16259 1.00000
  Co1 Co 0.97325 0.35571 0.99677 1.00000
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