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HoMnGe2Pd

Alexandria ALEX

Alex-ID: agm047606286 · 空间群: I-4m2 (#119)

基础信息

化学式
HoMnGe2Pd
Alex-ID
agm047606286
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
90.44
ų
晶胞参数 a
6.0401
Å
晶胞参数 b
6.0401
Å
晶胞参数 c
6.0401
Å
α 角
139.95
°
β 角
139.95
°
γ 角
57.94
°

组成

元素组成(原子分数)
组成信息
化学式
HoMnGe2Pd
Ho
1.00 · 20.0%
Mn
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0581
eV/atom
形成能
-0.6076
eV/atom
校正后总能量
-31.2138
eV
原始总能量
-31.2138
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
2.2767
总磁矩
3.6404
μB

其他信息

原型 ID

ABCD2_145_spg1

分解产物

Ho3(GePd)4 HoGePd Ho(MnGe)6

计算时间

2025-04-16 02:37:16

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: agm047606286).

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 agm047606286
data_agm047606286
_cell_length_a     6.04006
_cell_length_b     6.04006
_cell_length_c     6.04006
_cell_angle_alpha  139.94579
_cell_angle_beta   139.94579
_cell_angle_gamma  57.93562
_cell_volume       90.44200
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.61606 0.61606 0.00000 1.00000
  Ge2 Ge 0.38394 0.38394 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
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