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Ho9Hf3Zr2

Alexandria ALEX

Alex-ID: agm012043779 · 空间群: Cm (#8)

基础信息

化学式
Ho9Hf3Zr2
Alex-ID
agm012043779
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
388.04
ų
晶胞参数 a
10.5919
Å
晶胞参数 b
10.5919
Å
晶胞参数 c
13.1951
Å
α 角
55.94
°
β 角
55.94
°
γ 角
18.56
°

组成

元素组成(原子分数)
组成信息
化学式
Ho9Hf3Zr2
Ho
9.00 · 64.3%
Hf
3.00 · 21.4%
Zr
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0784
eV/atom
形成能
0.0741
eV/atom
校正后总能量
-87.1263
eV
原始总能量
-87.1263
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.9059
总磁矩
0.0017
μB

其他信息

原型 ID

A2B3C9_1598_spg8

分解产物

HfZr2 Ho Hf

计算时间

2024-06-02 07:38:38.145673

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: agm012043779).

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 agm012043779
data_agm012043779
_cell_length_a     10.59194
_cell_length_b     10.59194
_cell_length_c     13.19514
_cell_angle_alpha  55.94146
_cell_angle_beta   55.94146
_cell_angle_gamma  18.56288
_cell_volume       388.03549
_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 0.97694 0.97694 0.67406 1.00000
  Ho2 Ho 0.02373 0.02373 0.24919 1.00000
  Ho3 Ho 0.88429 0.88429 0.98186 1.00000
  Ho4 Ho 0.16575 0.16575 0.56023 1.00000
  Ho5 Ho 0.83393 0.83393 0.36941 1.00000
  Ho6 Ho 0.30206 0.30206 0.83113 1.00000
  Ho7 Ho 0.69240 0.69240 0.09416 1.00000
  Ho8 Ho 0.39842 0.39842 0.52864 1.00000
  Ho9 Ho 0.60320 0.60320 0.39668 1.00000
  Hf1 Hf 0.11533 0.11533 0.94463 1.00000
  Hf2 Hf 0.26713 0.26713 0.23474 1.00000
  Hf3 Hf 0.72906 0.72906 0.70526 1.00000
  Zr1 Zr 0.45491 0.45491 0.11200 1.00000
  Zr2 Zr 0.55291 0.55291 0.81801 1.00000
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