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BaH5Ir

Alexandria ALEX

Alex-ID: agm005779630 · 空间群: Immm (#71)

基础信息

化学式
BaH5Ir
Alex-ID
agm005779630
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
158.43
ų
晶胞参数 a
5.0778
Å
晶胞参数 b
5.0778
Å
晶胞参数 c
7.1913
Å
α 角
97.54
°
β 角
110.61
°
γ 角
108.40
°

组成

元素组成(原子分数)
组成信息
化学式
BaH5Ir
Ba
2.00 · 14.3%
H
10.00 · 71.4%
Ir
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1060
eV/atom
形成能
-0.4204
eV/atom
校正后总能量
-59.8508
eV
原始总能量
-59.8508
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1197
eV
费米能级态密度
1.8643
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_612_spg71

分解产物

Ba3(H6Ir)2 Ir H2

计算时间

2023-07-10 00:44:29.644593

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: agm005779630).

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 agm005779630
data_agm005779630
_cell_length_a     5.07784
_cell_length_b     5.07784
_cell_length_c     7.19129
_cell_angle_alpha  97.54094
_cell_angle_beta   110.60702
_cell_angle_gamma  108.40310
_cell_volume       158.43415
_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 0.75008 0.50008 0.25000 1.00000
  Ba2 Ba 0.24992 0.49992 0.75000 1.00000
  H1 H 0.71922 0.95711 0.07934 1.00000
  H2 H 0.21914 0.95720 0.57925 1.00000
  H3 H 0.62223 0.36012 0.57934 1.00000
  H4 H 0.25072 0.00072 0.25000 1.00000
  H5 H 0.87795 0.63989 0.92075 1.00000
  H6 H 0.12205 0.36011 0.07925 1.00000
  H7 H 0.74928 0.99928 0.75000 1.00000
  H8 H 0.37777 0.63988 0.42066 1.00000
  H9 H 0.78086 0.04280 0.42075 1.00000
  H10 H 0.28078 0.04289 0.92066 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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