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Np2GaFe5B2

Alexandria ALEX

Alex-ID: agm005137912 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Np2GaFe5B2
Alex-ID
agm005137912
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
243.51
ų
晶胞参数 a
3.0100
Å
晶胞参数 b
8.9944
Å
晶胞参数 c
8.9944
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
Np2GaFe5B2
Np
4.00 · 20.0%
Ga
2.00 · 10.0%
Fe
10.00 · 50.0%
B
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0157
eV/atom
形成能
-0.2138
eV/atom
校正后总能量
-173.4346
eV
原始总能量
-173.4346
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
23.8526
总磁矩
3.7689
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

NpFe NpGa2Fe Fe2B Np

计算时间

2022-07-14 13:35:48.875619

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: agm005137912).

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 agm005137912
data_agm005137912
_cell_length_a     3.01001
_cell_length_b     8.99440
_cell_length_c     8.99440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.50719
_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 0.67835 0.17835 1.00000
  Np2 Np 0.00000 0.32165 0.82165 1.00000
  Np3 Np 0.00000 0.17835 0.32165 1.00000
  Np4 Np 0.00000 0.82165 0.67835 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.22461 0.07074 1.00000
  Fe2 Fe 0.50000 0.77539 0.92926 1.00000
  Fe3 Fe 0.50000 0.07074 0.77539 1.00000
  Fe4 Fe 0.50000 0.72461 0.42926 1.00000
  Fe5 Fe 0.50000 0.92926 0.22461 1.00000
  Fe6 Fe 0.50000 0.27539 0.57074 1.00000
  Fe7 Fe 0.50000 0.57074 0.72461 1.00000
  Fe8 Fe 0.50000 0.42926 0.27539 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11814 0.61814 1.00000
  B2 B 0.00000 0.88186 0.38186 1.00000
  B3 B 0.00000 0.61814 0.88186 1.00000
  B4 B 0.00000 0.38186 0.11814 1.00000
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