导航

HEAS Data Platform · 材料科学计算数据库

Mn2NbVH8

Alexandria ALEX

Alex-ID: agm007491155 · 空间群: P1 (#1)

基础信息

化学式
Mn2NbVH8
Alex-ID
agm007491155
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
79.46
ų
晶胞参数 a
4.4501
Å
晶胞参数 b
5.3638
Å
晶胞参数 c
4.3775
Å
α 角
90.34
°
β 角
118.90
°
γ 角
115.52
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2NbVH8
Mn
2.00 · 16.7%
Nb
1.00 · 8.3%
V
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1045
eV/atom
形成能
-0.1007
eV/atom
校正后总能量
-64.6532
eV
原始总能量
-64.6532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0223
eV
费米能级态密度
4.0114
总磁矩
3.5633
μB

其他信息

原型 ID

ABC2D8_210_spg2

分解产物

MnH2 VH2 NbH2

计算时间

2025-05-27 09:06:37

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: agm007491155).

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 agm007491155
data_agm007491155
_cell_length_a     4.45006
_cell_length_b     5.36377
_cell_length_c     4.37746
_cell_angle_alpha  90.33640
_cell_angle_beta   118.90297
_cell_angle_gamma  115.51852
_cell_volume       79.45911
_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 0.56684 0.81138 0.33833 1.00000
  Mn2 Mn 0.37237 0.02736 0.74226 1.00000
  Nb1 Nb 0.97660 0.44606 0.54210 1.00000
  V1 V 0.13148 0.19638 0.12982 1.00000
  H1 H 0.42005 0.50042 0.03650 1.00000
  H2 H 0.15687 0.80277 0.93066 1.00000
  H3 H 0.44638 0.49205 0.52094 1.00000
  H4 H 0.97385 0.80056 0.34172 1.00000
  H5 H 0.02818 0.11631 0.66967 1.00000
  H6 H 0.60843 0.84658 0.80484 1.00000
  H7 H 0.49620 0.10605 0.42531 1.00000
  H8 H 0.82276 0.35408 0.01784 1.00000
获取直接链接