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Np5(FeBi)2

Alexandria ALEX

Alex-ID: agm009955100 · 空间群: P2_1/c (#14)

基础信息

化学式
Np5(FeBi)2
Alex-ID
agm009955100
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
379.53
ų
晶胞参数 a
8.4216
Å
晶胞参数 b
6.6419
Å
晶胞参数 c
7.1118
Å
α 角
72.57
°
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
Np5(FeBi)2
Np
10.00 · 55.6%
Fe
4.00 · 22.2%
Bi
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2884
eV/atom
形成能
0.1784
eV/atom
校正后总能量
-175.5714
eV
原始总能量
-175.5714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
35.6919
总磁矩
10.6273
μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

NpFe Fe Np2Bi

计算时间

2024-03-25 15:42:01.587544

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: agm009955100).

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 agm009955100
data_agm009955100
_cell_length_a     8.42158
_cell_length_b     6.64186
_cell_length_c     7.11179
_cell_angle_alpha  72.57002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.53265
_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 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.80084 0.84853 0.33231 1.00000
  Np4 Np 0.27177 0.81351 0.89647 1.00000
  Np5 Np 0.22823 0.81351 0.39647 1.00000
  Np6 Np 0.69916 0.84853 0.83231 1.00000
  Np7 Np 0.19916 0.15147 0.66769 1.00000
  Np8 Np 0.72823 0.18649 0.10353 1.00000
  Np9 Np 0.77177 0.18649 0.60353 1.00000
  Np10 Np 0.30084 0.15147 0.16769 1.00000
  Fe1 Fe 0.56190 0.85194 0.44611 1.00000
  Fe2 Fe 0.43810 0.14806 0.55389 1.00000
  Fe3 Fe 0.06190 0.14806 0.05389 1.00000
  Fe4 Fe 0.93810 0.85194 0.94611 1.00000
  Bi1 Bi 0.98057 0.52722 0.75183 1.00000
  Bi2 Bi 0.51943 0.52722 0.25183 1.00000
  Bi3 Bi 0.01943 0.47278 0.24817 1.00000
  Bi4 Bi 0.48057 0.47278 0.74817 1.00000
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