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CaFe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007500560 · 空间群: P-1 (#2)

基础信息

化学式
CaFe(H4Pd)2
Alex-ID
agm007500560
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
101.27
ų
晶胞参数 a
4.8649
Å
晶胞参数 b
4.8768
Å
晶胞参数 c
6.7886
Å
α 角
74.62
°
β 角
117.63
°
γ 角
134.53
°

组成

元素组成(原子分数)
组成信息
化学式
CaFe(H4Pd)2
Ca
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1480
eV/atom
形成能
-0.1598
eV/atom
校正后总能量
-48.6854
eV
原始总能量
-48.6854
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
3.4355
总磁矩
1.6173
μB

其他信息

原型 ID

ABC2D8_46_spg12

分解产物

Ca2FeH6 H4Pd FeH HPd

计算时间

2025-05-27 07:02:54

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: agm007500560).

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 agm007500560
data_agm007500560
_cell_length_a     4.86489
_cell_length_b     4.87676
_cell_length_c     6.78861
_cell_angle_alpha  74.62181
_cell_angle_beta   117.62523
_cell_angle_gamma  134.52604
_cell_volume       101.27456
_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 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.47658 0.40807 0.56169 1.00000
  H2 H 0.06652 0.78825 0.87525 1.00000
  H3 H 0.52342 0.59193 0.43831 1.00000
  H4 H 0.69452 0.03572 0.75059 1.00000
  H5 H 0.30548 0.96428 0.24941 1.00000
  H6 H 0.31412 0.35004 0.85559 1.00000
  H7 H 0.68588 0.64996 0.14441 1.00000
  H8 H 0.93348 0.21175 0.12475 1.00000
  Pd1 Pd 0.55825 0.24000 0.82545 1.00000
  Pd2 Pd 0.44175 0.76000 0.17455 1.00000
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