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Er8SiPd4

Alexandria ALEX

Alex-ID: agm097635170 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
Er8SiPd4
Alex-ID
agm097635170
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
331.62
ų
晶胞参数 a
9.0092
Å
晶胞参数 b
4.1987
Å
晶胞参数 c
9.0271
Å
α 角
90.00
°
β 角
103.79
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er8SiPd4
Er
8.00 · 61.5%
Si
1.00 · 7.7%
Pd
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1123
eV/atom
形成能
-0.6260
eV/atom
校正后总能量
-70.8347
eV
原始总能量
-70.8347
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0573
eV
费米能级态密度
9.5230
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_791_spg191

分解产物

Er2Pd Er5Si3 ErPd

计算时间

2025-06-18 22:56:23

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: agm097635170).

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 agm097635170
data_agm097635170
_cell_length_a     9.00921
_cell_length_b     4.19869
_cell_length_c     9.02709
_cell_angle_alpha  90.00000
_cell_angle_beta   103.79012
_cell_angle_gamma  90.00000
_cell_volume       331.62395
_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
  Er1 Er 0.77911 0.50000 0.60183 1.00000
  Er2 Er 0.91817 0.50000 0.24237 1.00000
  Er3 Er 0.41106 0.50000 0.73692 1.00000
  Er4 Er 0.27403 0.50000 0.09609 1.00000
  Er5 Er 0.72658 0.00000 0.91780 1.00000
  Er6 Er 0.59059 0.00000 0.27743 1.00000
  Er7 Er 0.08951 0.00000 0.77055 1.00000
  Er8 Er 0.23771 0.00000 0.41546 1.00000
  Si1 Si 0.94559 0.50000 0.91433 1.00000
  Pd1 Pd 0.05002 0.00000 0.10058 1.00000
  Pd2 Pd 0.09661 0.50000 0.54934 1.00000
  Pd3 Pd 0.41687 0.00000 0.95585 1.00000
  Pd4 Pd 0.46416 0.50000 0.42145 1.00000
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