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BaH6W

Alexandria ALEX

Alex-ID: agm076101982 · 空间群: P1 (#1)

基础信息

化学式
BaH6W
Alex-ID
agm076101982
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
80.57
ų
晶胞参数 a
6.6424
Å
晶胞参数 b
3.8517
Å
晶胞参数 c
4.8668
Å
α 角
50.59
°
β 角
67.64
°
γ 角
57.00
°

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
0.1677
eV/atom
形成能
-0.1241
eV/atom
校正后总能量
-35.3074
eV
原始总能量
-35.3074
eV

电子结构

间接带隙
0.2819
eV
直接带隙
0.3537
eV
费米能级态密度
0.2422
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_5_spg149

分解产物

BaH8W BaH2 W

计算时间

2025-06-26 13:59:42

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: agm076101982).

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 agm076101982
data_agm076101982
_cell_length_a     6.64242
_cell_length_b     3.85172
_cell_length_c     4.86683
_cell_angle_alpha  50.58835
_cell_angle_beta   67.64404
_cell_angle_gamma  57.00074
_cell_volume       80.56754
_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 0.16949 0.20978 0.03650 1.00000
  H1 H 0.99618 0.49589 0.47895 1.00000
  H2 H 0.74315 0.24366 0.02069 1.00000
  H3 H 0.74809 0.16837 0.55036 1.00000
  H4 H 0.39783 0.72283 0.65772 1.00000
  H5 H 0.40646 0.31023 0.35996 1.00000
  H6 H 0.61814 0.82589 0.15243 1.00000
  W1 W 0.67066 0.77335 0.49339 1.00000
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