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ErPaFe

Alexandria ALEX

Alex-ID: agm005662946 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
ErPaFe
Alex-ID
agm005662946
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
269.19
ų
晶胞参数 a
3.6487
Å
晶胞参数 b
5.8747
Å
晶胞参数 c
12.5584
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ErPaFe
Er
4.00 · 33.3%
Pa
4.00 · 33.3%
Fe
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0693
eV/atom
形成能
-0.1361
eV/atom
校正后总能量
-91.7305
eV
原始总能量
-91.7305
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0766
eV
费米能级态密度
9.1709
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8924_spg62

分解产物

Er2PaFe PaFe

计算时间

2023-06-17 09:37:01.378496

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: agm005662946).

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 agm005662946
data_agm005662946
_cell_length_a     3.64867
_cell_length_b     5.87475
_cell_length_c     12.55843
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.18997
_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 0.75000 0.87207 0.60405 1.00000
  Er2 Er 0.75000 0.37207 0.89595 1.00000
  Er3 Er 0.25000 0.62793 0.10405 1.00000
  Er4 Er 0.25000 0.12793 0.39595 1.00000
  Pa1 Pa 0.75000 0.62704 0.34517 1.00000
  Pa2 Pa 0.75000 0.12704 0.15483 1.00000
  Pa3 Pa 0.25000 0.87296 0.84517 1.00000
  Pa4 Pa 0.25000 0.37296 0.65483 1.00000
  Fe1 Fe 0.25000 0.63769 0.46337 1.00000
  Fe2 Fe 0.75000 0.36231 0.53663 1.00000
  Fe3 Fe 0.75000 0.86231 0.96337 1.00000
  Fe4 Fe 0.25000 0.13769 0.03663 1.00000
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