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HoCo2H7Pd2

Alexandria ALEX

Alex-ID: agm006458155 · 空间群: Imm2 (#44)

基础信息

化学式
HoCo2H7Pd2
Alex-ID
agm006458155
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
99.99
ų
晶胞参数 a
7.3193
Å
晶胞参数 b
7.3193
Å
晶胞参数 c
7.3193
Å
α 角
152.09
°
β 角
146.88
°
γ 角
43.84
°

组成

元素组成(原子分数)
组成信息
化学式
HoCo2H7Pd2
Ho
1.00 · 8.3%
Co
2.00 · 16.7%
H
7.00 · 58.3%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1075
eV/atom
形成能
-0.2460
eV/atom
校正后总能量
-54.8415
eV
原始总能量
-54.8415
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0134
eV
费米能级态密度
3.5427
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

Ho(HPd)4 Co2H HoCoH6 HPd

计算时间

2024-02-28 23:23:28.820971

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: agm006458155).

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 agm006458155
data_agm006458155
_cell_length_a     7.31929
_cell_length_b     7.31929
_cell_length_c     7.31929
_cell_angle_alpha  152.09424
_cell_angle_beta   146.88097
_cell_angle_gamma  43.84174
_cell_volume       99.99455
_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
  Ho1 Ho 0.98630 0.00000 0.98630 1.00000
  Co1 Co 0.55851 0.60099 0.95752 1.00000
  Co2 Co 0.35653 0.39901 0.95752 1.00000
  H1 H 0.16968 0.60251 0.56718 1.00000
  H2 H 0.25234 0.27679 0.97556 1.00000
  H3 H 0.37669 0.90580 0.47089 1.00000
  H4 H 0.96467 0.39749 0.56718 1.00000
  H5 H 0.69877 0.72321 0.97556 1.00000
  H6 H 0.56510 0.09420 0.47089 1.00000
  H7 H 0.65544 0.50000 0.15544 1.00000
  Pd1 Pd 0.18940 0.73125 0.45814 1.00000
  Pd2 Pd 0.72689 0.26875 0.45814 1.00000
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