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Er3(NpFe2)2

Alexandria ALEX

Alex-ID: agm005669472 · 空间群: C2/m (#12)

基础信息

化学式
Er3(NpFe2)2
Alex-ID
agm005669472
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
172.79
ų
晶胞参数 a
3.9858
Å
晶胞参数 b
5.6924
Å
晶胞参数 c
8.3304
Å
α 角
101.78
°
β 角
90.00
°
γ 角
110.49
°

组成

元素组成(原子分数)
组成信息
化学式
Er3(NpFe2)2
Er
3.00 · 33.3%
Np
2.00 · 22.2%
Fe
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0016
eV/atom
形成能
-0.0929
eV/atom
校正后总能量
-74.2566
eV
原始总能量
-74.2566
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
13.6272
总磁矩
3.2616
μB

其他信息

原型 ID

A2B3C4_370_spg12

分解产物

Er2NpFe2 Np ErFe2

计算时间

2023-06-27 00:53:19.377772

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: agm005669472).

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 agm005669472
data_agm005669472
_cell_length_a     3.98582
_cell_length_b     5.69239
_cell_length_c     8.33036
_cell_angle_alpha  101.78346
_cell_angle_beta   90.00000
_cell_angle_gamma  110.49349
_cell_volume       172.78597
_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 0.37547 0.75094 0.61958 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.62453 0.24906 0.38042 1.00000
  Np1 Np 0.32673 0.65346 0.22051 1.00000
  Np2 Np 0.67327 0.34654 0.77949 1.00000
  Fe1 Fe 0.73206 0.46413 0.08974 1.00000
  Fe2 Fe 0.08963 0.17926 0.64072 1.00000
  Fe3 Fe 0.91037 0.82074 0.35928 1.00000
  Fe4 Fe 0.26794 0.53587 0.91026 1.00000
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