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HoEr2ScPd4

Alexandria ALEX

Alex-ID: agm047134598 · 空间群: Pm (#6)

基础信息

化学式
HoEr2ScPd4
Alex-ID
agm047134598
元素数
4
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
169.85
ų
晶胞参数 a
5.4992
Å
晶胞参数 b
4.4927
Å
晶胞参数 c
7.2851
Å
α 角
90.00
°
β 角
109.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoEr2ScPd4
Ho
1.00 · 12.5%
Er
2.00 · 25.0%
Sc
1.00 · 12.5%
Pd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0247
eV/atom
形成能
-0.9103
eV/atom
校正后总能量
-48.0898
eV
原始总能量
-48.0898
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
7.4537
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_34_spg82

分解产物

ErSc4Pd5 ErPd HoPd

计算时间

2025-07-01 10:58:23

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: agm047134598).

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 agm047134598
data_agm047134598
_cell_length_a     5.49915
_cell_length_b     4.49271
_cell_length_c     7.28509
_cell_angle_alpha  90.00000
_cell_angle_beta   109.32384
_cell_angle_gamma  90.00000
_cell_volume       169.84656
_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 0.60454 0.00000 0.11406 1.00000
  Er1 Er 0.16240 0.50000 0.74853 1.00000
  Er2 Er 0.15282 0.50000 0.25230 1.00000
  Sc1 Sc 0.60608 0.00000 0.61201 1.00000
  Pd1 Pd 0.05717 0.00000 0.47965 1.00000
  Pd2 Pd 0.04897 0.00000 0.96936 1.00000
  Pd3 Pd 0.70132 0.50000 0.40407 1.00000
  Pd4 Pd 0.70631 0.50000 0.87034 1.00000
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