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BaH6W

Alexandria ALEX

Alex-ID: agm079442808 · 空间群: Cm (#8)

基础信息

化学式
BaH6W
Alex-ID
agm079442808
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
107.83
ų
晶胞参数 a
4.7342
Å
晶胞参数 b
4.7340
Å
晶胞参数 c
4.9407
Å
α 角
80.75
°
β 角
99.22
°
γ 角
89.86
°

组成

元素组成(原子分数)
组成信息
化学式
BaH6W
Ba
1.00 · 12.5%
H
6.00 · 75.0%
W
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.4721
eV/atom
形成能
0.1803
eV/atom
校正后总能量
-32.8716
eV
原始总能量
-32.8716
eV

电子结构

间接带隙
0.1811
eV
直接带隙
0.1811
eV
费米能级态密度
0.9515
总磁矩
4.0097
μB

其他信息

原型 ID

ABC6_116_spg10

分解产物

BaH8W BaH2 W

计算时间

2025-06-26 14:00:32

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: agm079442808).

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 agm079442808
data_agm079442808
_cell_length_a     4.73421
_cell_length_b     4.73396
_cell_length_c     4.94075
_cell_angle_alpha  80.75177
_cell_angle_beta   99.22424
_cell_angle_gamma  89.86126
_cell_volume       107.83215
_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 0.59401 0.40598 0.49936 1.00000
  H1 H 0.13066 0.24065 0.80039 1.00000
  H2 H 0.03508 0.60518 0.27632 1.00000
  H3 H 0.39515 0.96529 0.27555 1.00000
  H4 H 0.75924 0.86916 0.80084 1.00000
  H5 H 0.21223 0.66563 0.88783 1.00000
  H6 H 0.33421 0.78746 0.88785 1.00000
  W1 W 0.03942 0.96065 0.07186 1.00000
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