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Mn2VBiH8

Alexandria ALEX

Alex-ID: agm007611490 · 空间群: Cm (#8)

基础信息

化学式
Mn2VBiH8
Alex-ID
agm007611490
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
99.19
ų
晶胞参数 a
4.9879
Å
晶胞参数 b
4.5761
Å
晶胞参数 c
4.9898
Å
α 角
79.05
°
β 角
63.33
°
γ 角
79.01
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2VBiH8
Mn
2.00 · 16.7%
V
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1936
eV/atom
形成能
0.0609
eV/atom
校正后总能量
-56.5257
eV
原始总能量
-56.5257
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
3.0469
总磁矩
7.0166
μB

其他信息

原型 ID

ABC2D8_390_spg2

分解产物

VH2 MnH2 BiH2

计算时间

2024-02-10 18:34:28

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: agm007611490).

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 agm007611490
data_agm007611490
_cell_length_a     4.98789
_cell_length_b     4.57607
_cell_length_c     4.98980
_cell_angle_alpha  79.04998
_cell_angle_beta   63.32604
_cell_angle_gamma  79.00796
_cell_volume       99.19431
_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 0.28644 0.11496 0.28653 1.00000
  Mn2 Mn 0.71149 0.93504 0.71144 1.00000
  V1 V 0.49278 0.52897 0.49266 1.00000
  Bi1 Bi 0.08452 0.68949 0.08450 1.00000
  H1 H 0.57861 0.32591 0.18164 1.00000
  H2 H 0.18172 0.32618 0.57854 1.00000
  H3 H 0.69478 0.56709 0.69465 1.00000
  H4 H 0.42820 0.22799 0.86423 1.00000
  H5 H 0.55289 0.81654 0.12511 1.00000
  H6 H 0.86404 0.22791 0.42845 1.00000
  H7 H 0.12526 0.81675 0.55288 1.00000
  H8 H 0.49927 0.92318 0.49937 1.00000
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