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Np2Ga13

Alexandria ALEX

Alex-ID: agm003286299 · 空间群: R-3m (#166)

基础信息

化学式
Np2Ga13
Alex-ID
agm003286299
元素数
2
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
304.08
ų
晶胞参数 a
5.9711
Å
晶胞参数 b
5.9711
Å
晶胞参数 c
10.4340
Å
α 角
73.37
°
β 角
73.37
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Ga13
Np
2.00 · 13.3%
Ga
13.00 · 86.7%

能量与稳定性

凸包上方能量
0.0494
eV/atom
形成能
-0.0627
eV/atom
校正后总能量
-66.2032
eV
原始总能量
-66.2032
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
23.1529
总磁矩
7.6301
μB

其他信息

原型 ID

A2B13_77_spg166

分解产物

NpGa3 Ga

计算时间

2022-01-16 12:37:16.875752

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: agm003286299).

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 agm003286299
data_agm003286299
_cell_length_a     5.97106
_cell_length_b     5.97106
_cell_length_c     10.43405
_cell_angle_alpha  73.37340
_cell_angle_beta   73.37340
_cell_angle_gamma  60.00000
_cell_volume       304.07819
_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 0.20147 0.20147 0.39560 1.00000
  Np2 Np 0.79853 0.79853 0.60440 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.44843 0.97733 0.12580 1.00000
  Ga3 Ga 0.44843 0.44843 0.12580 1.00000
  Ga4 Ga 0.97733 0.44843 0.12580 1.00000
  Ga5 Ga 0.02267 0.55157 0.87420 1.00000
  Ga6 Ga 0.55157 0.02267 0.87420 1.00000
  Ga7 Ga 0.55157 0.55157 0.87420 1.00000
  Ga8 Ga 0.25649 0.80567 0.68136 1.00000
  Ga9 Ga 0.25649 0.25649 0.68136 1.00000
  Ga10 Ga 0.80567 0.25649 0.68136 1.00000
  Ga11 Ga 0.19433 0.74351 0.31864 1.00000
  Ga12 Ga 0.74351 0.19433 0.31864 1.00000
  Ga13 Ga 0.74351 0.74351 0.31864 1.00000
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