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Mn(VH3)4

Alexandria ALEX

Alex-ID: agm075892233 · 空间群: C2/m (#12)

基础信息

化学式
Mn(VH3)4
Alex-ID
agm075892233
元素数
3
位点数
17
空间群
C2/m (#12)
晶系
monoclinic
体积
97.74
ų
晶胞参数 a
4.1306
Å
晶胞参数 b
4.1306
Å
晶胞参数 c
5.7288
Å
α 角
90.26
°
β 角
89.74
°
γ 角
89.88
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(VH3)4
Mn
1.00 · 5.9%
V
4.00 · 23.5%
H
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1509
eV/atom
形成能
-0.0804
eV/atom
校正后总能量
-85.8870
eV
原始总能量
-85.8870
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0129
eV
费米能级态密度
7.1361
总磁矩
1.8543
μB

其他信息

原型 ID

AB4C12_19_spg1

分解产物

VH2 H2 MnH2

计算时间

2025-05-26 17:51:10

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: agm075892233).

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 agm075892233
data_agm075892233
_cell_length_a     4.13059
_cell_length_b     4.13059
_cell_length_c     5.72882
_cell_angle_alpha  90.26108
_cell_angle_beta   89.73892
_cell_angle_gamma  89.87516
_cell_volume       97.74148
_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 0.00697 0.99303 0.86938 1.00000
  V1 V 0.50809 0.00356 0.58907 1.00000
  V2 V 0.01735 0.49441 0.14971 1.00000
  V3 V 0.99644 0.49191 0.58907 1.00000
  V4 V 0.50559 0.98265 0.14971 1.00000
  H1 H 0.73479 0.26521 0.90790 1.00000
  H2 H 0.02442 0.97558 0.14967 1.00000
  H3 H 0.28038 0.26649 0.86945 1.00000
  H4 H 0.74780 0.73415 0.36940 1.00000
  H5 H 0.98922 0.01078 0.58917 1.00000
  H6 H 0.27911 0.72089 0.83093 1.00000
  H7 H 0.73351 0.71962 0.86945 1.00000
  H8 H 0.26585 0.25220 0.36940 1.00000
  H9 H 0.53314 0.46686 0.61638 1.00000
  H10 H 0.26435 0.73565 0.37656 1.00000
  H11 H 0.74928 0.25072 0.36225 1.00000
  H12 H 0.48049 0.51951 0.12243 1.00000
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