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BiHPd2

Alexandria ALEX

Alex-ID: agm005686802 · 空间群: C2/c (#15)

基础信息

化学式
BiHPd2
Alex-ID
agm005686802
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
125.48
ų
晶胞参数 a
4.6464
Å
晶胞参数 b
6.0262
Å
晶胞参数 c
5.7120
Å
α 角
111.90
°
β 角
101.90
°
γ 角
112.33
°

组成

元素组成(原子分数)
组成信息
化学式
BiHPd2
Bi
2.00 · 25.0%
H
2.00 · 25.0%
Pd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0544
eV/atom
形成能
-0.1877
eV/atom
校正后总能量
-36.5146
eV
原始总能量
-36.5146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0473
eV
费米能级态密度
2.7059
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_470_spg15

分解产物

HPd BiPd

计算时间

2023-07-10 03:34:39.002929

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: agm005686802).

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 agm005686802
data_agm005686802
_cell_length_a     4.64643
_cell_length_b     6.02619
_cell_length_c     5.71197
_cell_angle_alpha  111.89758
_cell_angle_beta   101.90420
_cell_angle_gamma  112.33296
_cell_volume       125.47660
_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
  Bi1 Bi 0.09731 0.34731 0.19463 1.00000
  Bi2 Bi 0.90269 0.65269 0.80537 1.00000
  H1 H 0.75958 0.00958 0.51917 1.00000
  H2 H 0.24042 0.99042 0.48083 1.00000
  Pd1 Pd 0.50789 0.09225 0.29313 1.00000
  Pd2 Pd 0.78524 0.70088 0.29313 1.00000
  Pd3 Pd 0.49211 0.90775 0.70687 1.00000
  Pd4 Pd 0.21476 0.29912 0.70687 1.00000
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