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Ba8HPd3

Alexandria ALEX

Alex-ID: agm005996885 · 空间群: R-3m (#166)

基础信息

化学式
Ba8HPd3
Alex-ID
agm005996885
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
541.81
ų
晶胞参数 a
9.1639
Å
晶胞参数 b
9.1467
Å
晶胞参数 c
9.1758
Å
α 角
120.18
°
β 角
90.00
°
γ 角
120.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ba8HPd3
Ba
8.00 · 66.7%
H
1.00 · 8.3%
Pd
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0310
eV/atom
形成能
-0.3726
eV/atom
校正后总能量
-38.6710
eV
原始总能量
-38.6710
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0127
eV
费米能级态密度
7.3559
总磁矩
0.3196
μB

其他信息

原型 ID

AB3C8_17_spg12

分解产物

Ba2Pd BaH2 Ba3Pd

计算时间

2023-07-10 13:16:44.762627

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: agm005996885).

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 agm005996885
data_agm005996885
_cell_length_a     9.16385
_cell_length_b     9.14668
_cell_length_c     9.17583
_cell_angle_alpha  120.18403
_cell_angle_beta   89.99998
_cell_angle_gamma  120.06211
_cell_volume       541.81083
_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 0.25340 0.50680 0.76305 1.00000
  Ba2 Ba 0.74660 0.49320 0.23695 1.00000
  Ba3 Ba 0.25232 0.00905 0.76864 1.00000
  Ba4 Ba 0.75673 0.00905 0.76864 1.00000
  Ba5 Ba 0.75738 0.51477 0.76931 1.00000
  Ba6 Ba 0.24262 0.48523 0.23069 1.00000
  Ba7 Ba 0.24327 0.99095 0.23136 1.00000
  Ba8 Ba 0.74768 0.99095 0.23136 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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