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BaVH6

Alexandria ALEX

Alex-ID: agm079708457 · 空间群: Pm (#6)

基础信息

化学式
BaVH6
Alex-ID
agm079708457
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
104.16
ų
晶胞参数 a
5.0584
Å
晶胞参数 b
6.7553
Å
晶胞参数 c
5.5122
Å
α 角
35.33
°
β 角
72.99
°
γ 角
76.20
°

组成

元素组成(原子分数)
组成信息
化学式
BaVH6
Ba
1.00 · 12.5%
V
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1571
eV/atom
形成能
-0.2022
eV/atom
校正后总能量
-32.0973
eV
原始总能量
-32.0973
eV

电子结构

间接带隙
0.5730
eV
直接带隙
0.7876
eV
费米能级态密度
-0.0749
总磁矩
3.0001
μB

其他信息

原型 ID

ABC6_8_spg148

分解产物

Ba(VH4)2 H2 BaH2

计算时间

2025-06-27 11:32:19

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: agm079708457).

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 agm079708457
data_agm079708457
_cell_length_a     5.05838
_cell_length_b     6.75534
_cell_length_c     5.51225
_cell_angle_alpha  35.33005
_cell_angle_beta   72.99062
_cell_angle_gamma  76.20193
_cell_volume       104.16089
_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
  Ba1 Ba 0.83936 0.46882 0.19894 1.00000
  V1 V 0.45266 0.96878 0.32547 1.00000
  H1 H 0.74158 0.96877 0.44129 1.00000
  H2 H 0.21555 0.96887 0.64548 1.00000
  H3 H 0.68673 0.96884 0.01210 1.00000
  H4 H 0.25631 0.96855 0.08116 1.00000
  H5 H 0.43178 0.46878 0.83765 1.00000
  H6 H 0.12604 0.96859 0.20792 1.00000
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