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BaH5Br3

Alexandria ALEX

Alex-ID: agm072276643 · 空间群: P1 (#1)

基础信息

化学式
BaH5Br3
Alex-ID
agm072276643
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
216.66
ų
晶胞参数 a
6.1957
Å
晶胞参数 b
5.1152
Å
晶胞参数 c
7.4702
Å
α 角
109.63
°
β 角
92.04
°
γ 角
76.56
°

组成

元素组成(原子分数)
组成信息
化学式
BaH5Br3
Ba
1.00 · 11.1%
H
5.00 · 55.6%
Br
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0327
eV/atom
形成能
-0.8126
eV/atom
校正后总能量
-30.4531
eV
原始总能量
-30.4531
eV

电子结构

间接带隙
4.8431
eV
直接带隙
4.8438
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1391_spg1

分解产物

H9Br BaHBr2 H3Br

计算时间

2024-09-25 21:18:51.296546

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: agm072276643).

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 agm072276643
data_agm072276643
_cell_length_a     6.19574
_cell_length_b     5.11521
_cell_length_c     7.47020
_cell_angle_alpha  109.62547
_cell_angle_beta   92.03819
_cell_angle_gamma  76.55972
_cell_volume       216.65532
_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 0.04482 0.17719 0.02360 1.00000
  H1 H 0.45542 0.00114 0.23921 1.00000
  H2 H 0.60357 0.43198 0.42991 1.00000
  H3 H 0.33498 0.35980 0.75875 1.00000
  H4 H 0.35715 0.97193 0.28056 1.00000
  H5 H 0.59500 0.58445 0.43753 1.00000
  Br1 Br 0.11398 0.51098 0.68779 1.00000
  Br2 Br 0.94510 0.82510 0.27142 1.00000
  Br3 Br 0.54984 0.13740 0.87115 1.00000
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