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Ho6Zn2Pd

Alexandria ALEX

Alex-ID: agm005804896 · 空间群: Immm (#71)

基础信息

化学式
Ho6Zn2Pd
Alex-ID
agm005804896
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
455.51
ų
晶胞参数 a
8.3988
Å
晶胞参数 b
8.3988
Å
晶胞参数 c
8.3988
Å
α 角
110.27
°
β 角
110.98
°
γ 角
107.18
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6Zn2Pd
Ho
12.00 · 66.7%
Zn
4.00 · 22.2%
Pd
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0567
eV/atom
形成能
-0.3110
eV/atom
校正后总能量
-76.0379
eV
原始总能量
-76.0379
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
17.6592
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Ho2Zn Ho3Pd Ho3Zn2Pd

计算时间

2023-07-10 16:34:50.785123

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: agm005804896).

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 agm005804896
data_agm005804896
_cell_length_a     8.39880
_cell_length_b     8.39880
_cell_length_c     8.39880
_cell_angle_alpha  110.27142
_cell_angle_beta   110.98263
_cell_angle_gamma  107.18438
_cell_volume       455.50794
_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 0.56825 0.74349 0.82476 1.00000
  Ho2 Ho 0.43176 0.25651 0.17524 1.00000
  Ho3 Ho 0.08127 0.25652 0.82476 1.00000
  Ho4 Ho 0.91873 0.74349 0.17524 1.00000
  Ho5 Ho 0.80825 0.74035 0.54860 1.00000
  Ho6 Ho 0.19176 0.25965 0.45140 1.00000
  Ho7 Ho 0.19176 0.74035 0.93211 1.00000
  Ho8 Ho 0.80825 0.25965 0.06789 1.00000
  Ho9 Ho 0.71790 0.39358 0.67568 1.00000
  Ho10 Ho 0.28210 0.60642 0.32432 1.00000
  Ho11 Ho 0.28210 0.95778 0.67568 1.00000
  Ho12 Ho 0.71790 0.04222 0.32432 1.00000
  Zn1 Zn 0.50000 0.37284 0.87284 1.00000
  Zn2 Zn 0.50000 0.62716 0.12716 1.00000
  Zn3 Zn 0.63746 0.00000 0.63746 1.00000
  Zn4 Zn 0.36254 0.00000 0.36254 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.99999 0.99999 0.00000 1.00000
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