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Ba8HRh5

Alexandria ALEX

Alex-ID: agm006558294 · 空间群: I-4 (#82)

基础信息

化学式
Ba8HRh5
Alex-ID
agm006558294
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
439.41
ų
晶胞参数 a
8.2953
Å
晶胞参数 b
8.2953
Å
晶胞参数 c
8.2953
Å
α 角
109.64
°
β 角
109.64
°
γ 角
109.13
°

组成

元素组成(原子分数)
组成信息
化学式
Ba8HRh5
Ba
8.00 · 57.1%
H
1.00 · 7.1%
Rh
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.1080
eV/atom
形成能
-0.1236
eV/atom
校正后总能量
-57.1096
eV
原始总能量
-57.1096
eV

电子结构

间接带隙
0.2157
eV
直接带隙
0.2801
eV
费米能级态密度
1.4892
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

Ba3Rh Ba2H2Rh BaRh

计算时间

2024-03-02 02:05:56.018269

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: agm006558294).

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 agm006558294
data_agm006558294
_cell_length_a     8.29534
_cell_length_b     8.29534
_cell_length_c     8.29534
_cell_angle_alpha  109.63960
_cell_angle_beta   109.63960
_cell_angle_gamma  109.13499
_cell_volume       439.40969
_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 0.61739 0.86759 0.86514 1.00000
  Ba2 Ba 0.13241 0.99755 0.74980 1.00000
  Ba3 Ba 0.50792 0.26612 0.62536 1.00000
  Ba4 Ba 0.73388 0.35924 0.24180 1.00000
  Ba5 Ba 0.11744 0.49208 0.75820 1.00000
  Ba6 Ba 0.24775 0.38261 0.25020 1.00000
  Ba7 Ba 0.00245 0.75225 0.13486 1.00000
  Ba8 Ba 0.64076 0.88256 0.37464 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.36280 0.98425 0.11215 1.00000
  Rh2 Rh 0.01575 0.12789 0.37855 1.00000
  Rh3 Rh 0.87211 0.25065 0.88785 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.74935 0.63720 0.62145 1.00000
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