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Ho4ZnCo3

Alexandria ALEX

Alex-ID: agm006106910 · 空间群: Pmm2 (#25)

基础信息

化学式
Ho4ZnCo3
Alex-ID
agm006106910
元素数
3
位点数
8
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
164.89
ų
晶胞参数 a
3.9777
Å
晶胞参数 b
4.0175
Å
晶胞参数 c
10.3181
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4ZnCo3
Zn
1.00 · 12.5%
Co
3.00 · 37.5%
Ho
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0466
eV/atom
形成能
-0.2180
eV/atom
校正后总能量
-42.7073
eV
原始总能量
-42.7073
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
8.0719
总磁矩
1.3116
μB

其他信息

原型 ID

AB3C4_77_spg25

分解产物

Ho2ZnCo2 Ho5Co2 HoCo

计算时间

2023-09-22 22:38:50.871959

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: agm006106910).

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 agm006106910
data_agm006106910
_cell_length_a     3.97773
_cell_length_b     4.01753
_cell_length_c     10.31812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.89011
_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
  Zn1 Zn 0.50000 0.50000 0.06571 1.00000
  Co1 Co 0.00000 0.50000 0.55576 1.00000
  Co2 Co 0.00000 0.00000 0.44776 1.00000
  Co3 Co 0.50000 0.00000 0.92845 1.00000
  Ho1 Ho 0.50000 0.50000 0.36619 1.00000
  Ho2 Ho 0.00000 0.50000 0.84979 1.00000
  Ho3 Ho 0.00000 0.00000 0.14282 1.00000
  Ho4 Ho 0.50000 0.00000 0.64352 1.00000
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