导航

HEAS Data Platform · 材料科学计算数据库

Mn(VH2)2

Alexandria ALEX

Alex-ID: agm007288665 · 空间群: I4_1/a (#88)

基础信息

化学式
Mn(VH2)2
Alex-ID
agm007288665
元素数
3
位点数
14
空间群
I4_1/a (#88)
晶系
tetragonal
体积
102.21
ų
晶胞参数 a
5.3543
Å
晶胞参数 b
5.3543
Å
晶胞参数 c
5.3543
Å
α 角
123.49
°
β 角
123.49
°
γ 角
84.06
°

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
0.2174
eV/atom
形成能
-0.0497
eV/atom
校正后总能量
-81.4267
eV
原始总能量
-81.4267
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
7.2642
总磁矩
6.3709
μB

其他信息

原型 ID

AB2C4_4494_spg1

分解产物

MnV Mn4H3 VH2

计算时间

2024-02-09 11:37:28

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: agm007288665).

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 agm007288665
data_agm007288665
_cell_length_a     5.35425
_cell_length_b     5.35425
_cell_length_c     5.35425
_cell_angle_alpha  123.48853
_cell_angle_beta   123.48853
_cell_angle_gamma  84.05694
_cell_volume       102.21316
_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 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.87500 0.12500 0.75000 1.00000
  V2 V 0.37500 0.12500 0.25000 1.00000
  V3 V 0.87500 0.12500 0.25000 1.00000
  V4 V 0.87500 0.62500 0.75000 1.00000
  H1 H 0.15458 0.13834 0.66557 1.00000
  H2 H 0.86166 0.52723 0.01624 1.00000
  H3 H 0.51099 0.84542 0.98376 1.00000
  H4 H 0.27723 0.76099 0.16557 1.00000
  H5 H 0.23901 0.40458 0.51624 1.00000
  H6 H 0.88834 0.72277 0.48376 1.00000
  H7 H 0.47277 0.48901 0.33443 1.00000
  H8 H 0.59542 0.11166 0.83443 1.00000
获取直接链接