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Ho5MnZn4

Alexandria ALEX

Alex-ID: agm006117937 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ho5MnZn4
Alex-ID
agm006117937
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
222.57
ų
晶胞参数 a
3.5415
Å
晶胞参数 b
3.5415
Å
晶胞参数 c
17.7462
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
Ho5MnZn4
Ho
5.00 · 50.0%
Mn
1.00 · 10.0%
Zn
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0362
eV/atom
形成能
-0.2371
eV/atom
校正后总能量
-39.5456
eV
原始总能量
-39.5456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
11.8050
总磁矩
2.6736
μB

其他信息

原型 ID

AB4C5_155_spg123

分解产物

Ho2Zn Ho2Mn17 HoZn

计算时间

2023-10-17 14:27:10

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: agm006117937).

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 agm006117937
data_agm006117937
_cell_length_a     3.54146
_cell_length_b     3.54146
_cell_length_c     17.74622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.57153
_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 0.50000 0.50000 0.09783 1.00000
  Ho2 Ho 0.50000 0.50000 0.29942 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.70058 1.00000
  Ho5 Ho 0.50000 0.50000 0.90217 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.19916 1.00000
  Zn2 Zn 0.00000 0.00000 0.39948 1.00000
  Zn3 Zn 0.00000 0.00000 0.60052 1.00000
  Zn4 Zn 0.00000 0.00000 0.80084 1.00000
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