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CaH8Pd3

Alexandria ALEX

Alex-ID: agm007156150 · 空间群: R-3 (#148)

基础信息

化学式
CaH8Pd3
Alex-ID
agm007156150
元素数
3
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
110.83
ų
晶胞参数 a
6.1061
Å
晶胞参数 b
6.1061
Å
晶胞参数 c
6.1061
Å
α 角
46.88
°
β 角
46.88
°
γ 角
46.88
°

组成

元素组成(原子分数)
组成信息
化学式
CaH8Pd3
Ca
1.00 · 8.3%
H
8.00 · 66.7%
Pd
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1090
eV/atom
形成能
-0.2095
eV/atom
校正后总能量
-46.0125
eV
原始总能量
-46.0125
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4182
eV
费米能级态密度
0.7982
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_226_spg148

分解产物

Ca(H6Pd)2 HPd CaH3Pd

计算时间

2024-08-07 23:23:37.161451

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: agm007156150).

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 agm007156150
data_agm007156150
_cell_length_a     6.10611
_cell_length_b     6.10611
_cell_length_c     6.10611
_cell_angle_alpha  46.87560
_cell_angle_beta   46.87560
_cell_angle_gamma  46.87560
_cell_volume       110.83242
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  H1 H 0.18831 0.18831 0.18831 1.00000
  H2 H 0.91393 0.29866 0.63790 1.00000
  H3 H 0.81169 0.81169 0.81169 1.00000
  H4 H 0.29866 0.63790 0.91393 1.00000
  H5 H 0.70134 0.36210 0.08607 1.00000
  H6 H 0.63790 0.91393 0.29866 1.00000
  H7 H 0.36210 0.08607 0.70134 1.00000
  H8 H 0.08607 0.70134 0.36210 1.00000
  Pd1 Pd 0.29145 0.29145 0.29145 1.00000
  Pd2 Pd 0.70855 0.70855 0.70855 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
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