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Mn3H8

Alexandria ALEX

Alex-ID: agm007306014 · 空间群: Amm2 (#38)

基础信息

化学式
Mn3H8
Alex-ID
agm007306014
元素数
2
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
69.46
ų
晶胞参数 a
4.3746
Å
晶胞参数 b
4.3746
Å
晶胞参数 c
3.9808
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.26
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3H8
Mn
3.00 · 27.3%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1864
eV/atom
形成能
0.1113
eV/atom
校正后总能量
-52.2022
eV
原始总能量
-52.2022
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0439
eV
费米能级态密度
3.4981
总磁矩
8.0683
μB

其他信息

原型 ID

A3B8_20_spg8

分解产物

MnH2 H2

计算时间

2024-02-07 23:06:30

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: agm007306014).

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 agm007306014
data_agm007306014
_cell_length_a     4.37457
_cell_length_b     4.37457
_cell_length_c     3.98080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.25527
_cell_volume       69.45532
_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 0.82840 0.82840 0.50000 1.00000
  Mn2 Mn 0.28989 0.65922 0.00000 1.00000
  Mn3 Mn 0.65922 0.28989 0.00000 1.00000
  H1 H 0.98874 0.34326 0.25061 1.00000
  H2 H 0.34326 0.98874 0.25061 1.00000
  H3 H 0.47784 0.47784 0.72869 1.00000
  H4 H 0.98874 0.34326 0.74939 1.00000
  H5 H 0.34326 0.98874 0.74939 1.00000
  H6 H 0.47784 0.47784 0.27131 1.00000
  H7 H 0.70187 0.93521 0.00000 1.00000
  H8 H 0.93521 0.70187 0.00000 1.00000
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