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Ho2Er2ScPd2

Alexandria ALEX

Alex-ID: agm024265328 · 空间群: C2/m (#12)

基础信息

化学式
Ho2Er2ScPd2
Alex-ID
agm024265328
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
173.90
ų
晶胞参数 a
6.3628
Å
晶胞参数 b
6.3628
Å
晶胞参数 c
8.7290
Å
α 角
64.68
°
β 角
115.32
°
γ 角
146.64
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Er2ScPd2
Ho
2.00 · 28.6%
Er
2.00 · 28.6%
Sc
1.00 · 14.3%
Pd
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0251
eV/atom
形成能
-0.5318
eV/atom
校正后总能量
-38.7223
eV
原始总能量
-38.7223
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
8.9061
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_69_spg12

分解产物

Er2Pd Ho3Pd Ho7Er2 Sc2Pd

计算时间

2025-05-22 14:40:19

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: agm024265328).

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 agm024265328
data_agm024265328
_cell_length_a     6.36277
_cell_length_b     6.36277
_cell_length_c     8.72903
_cell_angle_alpha  64.68486
_cell_angle_beta   115.31514
_cell_angle_gamma  146.63855
_cell_volume       173.90160
_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 0.65280 0.34720 0.81716 1.00000
  Ho2 Ho 0.34720 0.65280 0.18284 1.00000
  Er1 Er 0.11391 0.88609 0.43947 1.00000
  Er2 Er 0.88609 0.11391 0.56053 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66528 0.33472 0.22287 1.00000
  Pd2 Pd 0.33472 0.66528 0.77713 1.00000
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