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BaVH

Alexandria ALEX

Alex-ID: agm003080903 · 空间群: P-1 (#2)

基础信息

化学式
BaVH
Alex-ID
agm003080903
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
140.45
ų
晶胞参数 a
6.0588
Å
晶胞参数 b
6.0177
Å
晶胞参数 c
4.4482
Å
α 角
90.01
°
β 角
93.69
°
γ 角
60.27
°

组成

元素组成(原子分数)
组成信息
化学式
BaVH
H
2.00 · 33.3%
Ba
2.00 · 33.3%
V
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4822
eV/atom
形成能
0.1887
eV/atom
校正后总能量
-27.4298
eV
原始总能量
-27.4298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0450
eV
费米能级态密度
3.5869
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_815_spg63

分解产物

Ba V BaH2

计算时间

2020-07-02 06:59:58

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: agm003080903).

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 agm003080903
data_agm003080903
_cell_length_a     6.05884
_cell_length_b     6.01771
_cell_length_c     4.44816
_cell_angle_alpha  90.01142
_cell_angle_beta   93.68607
_cell_angle_gamma  60.26946
_cell_volume       140.44778
_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 0.60977 0.20014 0.28301 1.00000
  H2 H 0.39023 0.79986 0.71699 1.00000
  Ba1 Ba 0.35036 0.32511 0.75034 1.00000
  Ba2 Ba 0.64964 0.67489 0.24966 1.00000
  V1 V 0.95187 0.02471 0.29429 1.00000
  V2 V 0.04813 0.97529 0.70571 1.00000
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