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Mn2VH8Se

Alexandria ALEX

Alex-ID: agm007489735 · 空间群: C2/m (#12)

基础信息

化学式
Mn2VH8Se
Alex-ID
agm007489735
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
98.41
ų
晶胞参数 a
4.0988
Å
晶胞参数 b
4.7479
Å
晶胞参数 c
6.1266
Å
α 角
93.43
°
β 角
70.60
°
γ 角
64.33
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2VH8Se
Mn
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1891
eV/atom
形成能
0.0040
eV/atom
校正后总能量
-56.8182
eV
原始总能量
-56.8182
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
4.5183
总磁矩
3.7181
μB

其他信息

原型 ID

ABC2D8_1176_spg166

分解产物

V(HSe)2 MnH6Se VH2 MnH2

计算时间

2024-02-08 13:26:10

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: agm007489735).

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 agm007489735
data_agm007489735
_cell_length_a     4.09878
_cell_length_b     4.74788
_cell_length_c     6.12661
_cell_angle_alpha  93.42955
_cell_angle_beta   70.60165
_cell_angle_gamma  64.33051
_cell_volume       98.40746
_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 0.39173 0.35387 0.86286 1.00000
  Mn2 Mn 0.60827 0.64613 0.13714 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.06560 0.33560 0.10813 1.00000
  H2 H 0.49022 0.33615 0.10866 1.00000
  H3 H 0.93440 0.66440 0.89187 1.00000
  H4 H 0.64096 0.95354 0.24840 1.00000
  H5 H 0.35904 0.04646 0.75160 1.00000
  H6 H 0.15872 0.95595 0.24851 1.00000
  H7 H 0.84128 0.04405 0.75149 1.00000
  H8 H 0.50978 0.66385 0.89135 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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