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Ba(H3Rh)4

Alexandria ALEX

Alex-ID: agm006484239 · 空间群: Im-3m (#229)

基础信息

化学式
Ba(H3Rh)4
Alex-ID
agm006484239
元素数
3
位点数
17
空间群
Im-3m (#229)
晶系
cubic
体积
168.75
ų
晶胞参数 a
6.0296
Å
晶胞参数 b
6.0296
Å
晶胞参数 c
6.0296
Å
α 角
109.49
°
β 角
109.49
°
γ 角
109.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(H3Rh)4
Ba
1.00 · 5.9%
H
12.00 · 70.6%
Rh
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.2120
eV/atom
形成能
-0.0593
eV/atom
校正后总能量
-71.2127
eV
原始总能量
-71.2127
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8445
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_76_spg229

分解产物

H8Rh3 Ba(H3Rh)2 H2

计算时间

2024-02-26 10:35:47

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: agm006484239).

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 agm006484239
data_agm006484239
_cell_length_a     6.02961
_cell_length_b     6.02961
_cell_length_c     6.02961
_cell_angle_alpha  109.49264
_cell_angle_beta   109.49264
_cell_angle_gamma  109.42838
_cell_volume       168.75103
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.27612 0.00083 0.72471 1.00000
  H2 H 0.55141 0.27612 0.27529 1.00000
  H3 H 0.27512 0.72488 0.00000 1.00000
  H4 H 0.99917 0.72388 0.27529 1.00000
  H5 H 0.72488 0.27512 0.00000 1.00000
  H6 H 0.44859 0.72388 0.72471 1.00000
  H7 H 0.27512 0.27512 0.55023 1.00000
  H8 H 0.72488 0.72488 0.44977 1.00000
  H9 H 0.00083 0.27612 0.72471 1.00000
  H10 H 0.72388 0.44859 0.72471 1.00000
  H11 H 0.27612 0.55141 0.27529 1.00000
  H12 H 0.72388 0.99917 0.27529 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.00000 0.50000 0.00000 1.00000
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