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Mn5(MoH)2

Alexandria ALEX

Alex-ID: agm007358232 · 空间群: C2/m (#12)

基础信息

化学式
Mn5(MoH)2
Alex-ID
agm007358232
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
95.95
ų
晶胞参数 a
4.8599
Å
晶胞参数 b
4.8599
Å
晶胞参数 c
6.4864
Å
α 角
83.13
°
β 角
83.13
°
γ 角
39.15
°

组成

元素组成(原子分数)
组成信息
化学式
Mn5(MoH)2
Mn
5.00 · 55.6%
Mo
2.00 · 22.2%
H
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1783
eV/atom
形成能
0.0898
eV/atom
校正后总能量
-73.1812
eV
原始总能量
-73.1812
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
7.1234
总磁矩
9.0852
μB

其他信息

原型 ID

A2B2C5_497_spg12

分解产物

Mn4H3 MoH Mn2Mo

计算时间

2024-02-09 09:44:20

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: agm007358232).

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 agm007358232
data_agm007358232
_cell_length_a     4.85993
_cell_length_b     4.85993
_cell_length_c     6.48645
_cell_angle_alpha  83.12793
_cell_angle_beta   83.12793
_cell_angle_gamma  39.15233
_cell_volume       95.94685
_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 0.28311 0.28311 0.64003 1.00000
  Mn2 Mn 0.71689 0.71689 0.35997 1.00000
  Mn3 Mn 0.13808 0.13808 0.06417 1.00000
  Mn4 Mn 0.86192 0.86192 0.93583 1.00000
  Mn5 Mn 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.42664 0.42664 0.21899 1.00000
  Mo2 Mo 0.57336 0.57336 0.78101 1.00000
  H1 H 0.17004 0.17004 0.32878 1.00000
  H2 H 0.82996 0.82996 0.67122 1.00000
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