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V2H8Rh

Alexandria ALEX

Alex-ID: agm007303080 · 空间群: C2/m (#12)

基础信息

化学式
V2H8Rh
Alex-ID
agm007303080
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
67.84
ų
晶胞参数 a
4.6307
Å
晶胞参数 b
4.6307
Å
晶胞参数 c
3.9638
Å
α 角
71.77
°
β 角
71.77
°
γ 角
108.82
°

组成

元素组成(原子分数)
组成信息
化学式
V2H8Rh
V
2.00 · 18.2%
H
8.00 · 72.7%
Rh
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1838
eV/atom
形成能
-0.0155
eV/atom
校正后总能量
-51.6767
eV
原始总能量
-51.6767
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.1542
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_279_spg12

分解产物

VH2 H8Rh3 H2

计算时间

2024-02-09 14:09:35

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: agm007303080).

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 agm007303080
data_agm007303080
_cell_length_a     4.63068
_cell_length_b     4.63068
_cell_length_c     3.96378
_cell_angle_alpha  71.77103
_cell_angle_beta   71.77103
_cell_angle_gamma  108.82105
_cell_volume       67.84145
_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
  V1 V 0.70614 0.29386 0.50000 1.00000
  V2 V 0.29386 0.70614 0.50000 1.00000
  H1 H 0.35642 0.11865 0.40457 1.00000
  H2 H 0.11865 0.35642 0.40457 1.00000
  H3 H 0.37319 0.37319 0.82659 1.00000
  H4 H 0.23018 0.76982 0.00000 1.00000
  H5 H 0.76982 0.23018 0.00000 1.00000
  H6 H 0.62681 0.62681 0.17341 1.00000
  H7 H 0.88135 0.64358 0.59543 1.00000
  H8 H 0.64358 0.88135 0.59543 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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