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Rb2VH7

Alexandria ALEX

Alex-ID: agm006201723 · 空间群: Cm (#8)

基础信息

化学式
Rb2VH7
Alex-ID
agm006201723
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
179.64
ų
晶胞参数 a
5.6898
Å
晶胞参数 b
5.6861
Å
晶胞参数 c
9.0591
Å
α 角
127.73
°
β 角
52.22
°
γ 角
119.84
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2VH7
H
7.00 · 70.0%
Rb
2.00 · 20.0%
V
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1293
eV/atom
形成能
-0.0861
eV/atom
校正后总能量
-34.5928
eV
原始总能量
-34.5928
eV

电子结构

间接带隙
2.3408
eV
直接带隙
2.3708
eV
费米能级态密度
0.0000
总磁矩
-0.0755
μB

其他信息

原型 ID

AB2C7_879_spg42

分解产物

RbH7 VH2 RbH

计算时间

2024-02-01 15:27:19

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: agm006201723).

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 agm006201723
data_agm006201723
_cell_length_a     5.68980
_cell_length_b     5.68613
_cell_length_c     9.05913
_cell_angle_alpha  127.73373
_cell_angle_beta   52.22067
_cell_angle_gamma  119.83802
_cell_volume       179.64408
_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
  H1 H 0.04813 0.78750 0.11092 1.00000
  H2 H 0.90646 0.08192 0.89604 1.00000
  H3 H 0.24757 0.42356 0.89648 1.00000
  H4 H 0.05477 0.27389 0.10773 1.00000
  H5 H 0.71223 0.61452 0.36458 1.00000
  H6 H 0.54202 0.28039 0.11034 1.00000
  H7 H 0.92049 0.40924 0.88868 1.00000
  Rb1 Rb 0.43468 0.89481 0.77506 1.00000
  Rb2 Rb 0.47214 0.85654 0.22541 1.00000
  V1 V 0.89390 0.43503 0.09292 1.00000
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