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Y3ErPd4

Alexandria ALEX

Alex-ID: agm046442858 · 空间群: Cm (#8)

基础信息

化学式
Y3ErPd4
Alex-ID
agm046442858
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
179.47
ų
晶胞参数 a
5.9175
Å
晶胞参数 b
5.9175
Å
晶胞参数 c
5.5709
Å
α 角
77.86
°
β 角
77.86
°
γ 角
102.39
°

组成

元素组成(原子分数)
组成信息
化学式
Y3ErPd4
Y
3.00 · 37.5%
Er
1.00 · 12.5%
Pd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0063
eV/atom
形成能
-0.9155
eV/atom
校正后总能量
-52.0476
eV
原始总能量
-52.0476
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
6.2906
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_9_spg5

分解产物

YErPd2 YPd

计算时间

2024-11-01 11:11:37.482037

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: agm046442858).

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 agm046442858
data_agm046442858
_cell_length_a     5.91748
_cell_length_b     5.91748
_cell_length_c     5.57090
_cell_angle_alpha  77.85689
_cell_angle_beta   77.85689
_cell_angle_gamma  102.39139
_cell_volume       179.47441
_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
  Y1 Y 0.89111 0.89111 0.65300 1.00000
  Y2 Y 0.78097 0.27792 0.10198 1.00000
  Y3 Y 0.27792 0.78097 0.10198 1.00000
  Er1 Er 0.39192 0.39192 0.65144 1.00000
  Pd1 Pd 0.91767 0.41635 0.55001 1.00000
  Pd2 Pd 0.41635 0.91767 0.55001 1.00000
  Pd3 Pd 0.74807 0.74807 0.20951 1.00000
  Pd4 Pd 0.25850 0.25850 0.20389 1.00000
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