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Np5Fe3

Alexandria ALEX

Alex-ID: agm009572012 · 空间群: Cmcm (#63)

基础信息

化学式
Np5Fe3
Alex-ID
agm009572012
元素数
2
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
268.84
ų
晶胞参数 a
5.9335
Å
晶胞参数 b
5.9335
Å
晶胞参数 c
11.9877
Å
α 角
90.00
°
β 角
90.00
°
γ 角
140.43
°

组成

元素组成(原子分数)
组成信息
化学式
Np5Fe3
Np
10.00 · 62.5%
Fe
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.2710
eV/atom
形成能
0.2407
eV/atom
校正后总能量
-176.3319
eV
原始总能量
-176.3319
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
34.6179
总磁矩
2.6559
μB

其他信息

原型 ID

A3B5_1628_spg63

分解产物

NpFe Np

计算时间

2024-04-17 16:55:11.267932

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: agm009572012).

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 agm009572012
data_agm009572012
_cell_length_a     5.93347
_cell_length_b     5.93347
_cell_length_c     11.98768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.43209
_cell_volume       268.83537
_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
  Np1 Np 0.99971 0.00029 0.38326 1.00000
  Np2 Np 0.00029 0.99971 0.88326 1.00000
  Np3 Np 0.99971 0.00029 0.11674 1.00000
  Np4 Np 0.00029 0.99971 0.61674 1.00000
  Np5 Np 0.30315 0.69685 0.25000 1.00000
  Np6 Np 0.69685 0.30315 0.75000 1.00000
  Np7 Np 0.22516 0.77484 0.88200 1.00000
  Np8 Np 0.77484 0.22516 0.38200 1.00000
  Np9 Np 0.22516 0.77484 0.61800 1.00000
  Np10 Np 0.77484 0.22516 0.11800 1.00000
  Fe1 Fe 0.38645 0.61355 0.50587 1.00000
  Fe2 Fe 0.61355 0.38645 0.00587 1.00000
  Fe3 Fe 0.38645 0.61355 0.99413 1.00000
  Fe4 Fe 0.61355 0.38645 0.49413 1.00000
  Fe5 Fe 0.56797 0.43203 0.25000 1.00000
  Fe6 Fe 0.43203 0.56797 0.75000 1.00000
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