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Mn2VH8

Alexandria ALEX

Alex-ID: agm006406352 · 空间群: C2/m (#12)

基础信息

化学式
Mn2VH8
Alex-ID
agm006406352
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
63.89
ų
晶胞参数 a
2.7925
Å
晶胞参数 b
4.4720
Å
晶胞参数 c
5.3113
Å
α 角
93.06
°
β 角
105.26
°
γ 角
89.95
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2VH8
H
8.00 · 72.7%
Mn
2.00 · 18.2%
V
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1228
eV/atom
形成能
-0.0103
eV/atom
校正后总能量
-53.4893
eV
原始总能量
-53.4892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
3.6804
总磁矩
5.6071
μB

其他信息

原型 ID

AB2C8_1207_spg2

分解产物

VH2 H2 MnH2

计算时间

2023-12-25 14:26:23

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: agm006406352).

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 agm006406352
data_agm006406352
_cell_length_a     2.79248
_cell_length_b     4.47199
_cell_length_c     5.31128
_cell_angle_alpha  93.05543
_cell_angle_beta   105.26416
_cell_angle_gamma  89.95488
_cell_volume       63.89010
_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 0.65380 0.78664 0.30773 1.00000
  H2 H 0.31576 0.66295 0.63192 1.00000
  H3 H 0.12623 0.96830 0.25286 1.00000
  H4 H 0.01535 0.29443 0.03163 1.00000
  H5 H 0.87377 0.03170 0.74714 1.00000
  H6 H 0.68424 0.33706 0.36808 1.00000
  H7 H 0.34620 0.21336 0.69227 1.00000
  H8 H 0.98465 0.70557 0.96837 1.00000
  Mn1 Mn 0.14075 0.57154 0.28084 1.00000
  Mn2 Mn 0.85925 0.42846 0.71916 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
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