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Mn(VH2)2

Alexandria ALEX

Alex-ID: agm007296164 · 空间群: Cmcm (#63)

基础信息

化学式
Mn(VH2)2
Alex-ID
agm007296164
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
98.56
ų
晶胞参数 a
5.1719
Å
晶胞参数 b
5.1719
Å
晶胞参数 c
4.0478
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.45
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(VH2)2
Mn
2.00 · 14.3%
V
4.00 · 28.6%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1742
eV/atom
形成能
-0.0928
eV/atom
校正后总能量
-82.0312
eV
原始总能量
-82.0312
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
11.4154
总磁矩
0.5978
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

MnV Mn4H3 VH2

计算时间

2025-05-26 23:28:32

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: agm007296164).

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 agm007296164
data_agm007296164
_cell_length_a     5.17186
_cell_length_b     5.17186
_cell_length_c     4.04779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.44876
_cell_volume       98.56239
_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 0.10417 0.89583 0.24999 1.00000
  Mn2 Mn 0.89583 0.10417 0.74999 1.00000
  V1 V 0.14751 0.40115 0.24999 1.00000
  V2 V 0.85249 0.59885 0.74999 1.00000
  V3 V 0.40115 0.14751 0.74999 1.00000
  V4 V 0.59885 0.85249 0.24999 1.00000
  H1 H 0.25377 0.74623 0.51167 1.00000
  H2 H 0.79264 0.61146 0.24998 1.00000
  H3 H 0.20736 0.38854 0.74998 1.00000
  H4 H 0.25377 0.74623 0.98831 1.00000
  H5 H 0.61146 0.79264 0.74998 1.00000
  H6 H 0.74623 0.25377 0.01167 1.00000
  H7 H 0.74623 0.25377 0.48831 1.00000
  H8 H 0.38854 0.20736 0.24998 1.00000
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