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Np6Ga8Ru

Alexandria ALEX

Alex-ID: agm072811064 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Np6Ga8Ru
Alex-ID
agm072811064
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
276.89
ų
晶胞参数 a
7.1816
Å
晶胞参数 b
7.1816
Å
晶胞参数 c
7.1816
Å
α 角
62.57
°
β 角
62.57
°
γ 角
62.57
°

组成

元素组成（原子分数）
组成信息
化学式
Np6Ga8Ru
Np
6.00 · 40.0%
Ga
8.00 · 53.3%
Ru
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.2426
eV/atom
形成能
0.0321
eV/atom
校正后总能量
-110.6737
eV
原始总能量
-110.6737
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
22.1984
总磁矩
3.0350
μB

其他信息

原型 ID

AB6C8_345_spg148

分解产物

Np4Ga12Ru Np2Ga Np4Ga16Ru3

计算时间

2024-10-06 06:51:22.337781

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: agm072811064).

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 agm072811064
data_agm072811064
_cell_length_a     7.18163
_cell_length_b     7.18163
_cell_length_c     7.18163
_cell_angle_alpha  62.56755
_cell_angle_beta   62.56755
_cell_angle_gamma  62.56755
_cell_volume       276.88924
_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 0.16472 0.55977 0.41050 1.00000
  Np2 Np 0.41050 0.16472 0.55977 1.00000
  Np3 Np 0.55977 0.41050 0.16472 1.00000
  Np4 Np 0.83528 0.44023 0.58950 1.00000
  Np5 Np 0.58950 0.83528 0.44023 1.00000
  Np6 Np 0.44023 0.58950 0.83528 1.00000
  Ga1 Ga 0.23316 0.23316 0.23316 1.00000
  Ga2 Ga 0.76684 0.76684 0.76684 1.00000
  Ga3 Ga 0.89934 0.06480 0.36148 1.00000
  Ga4 Ga 0.36148 0.89934 0.06480 1.00000
  Ga5 Ga 0.06480 0.36148 0.89934 1.00000
  Ga6 Ga 0.10066 0.93520 0.63852 1.00000
  Ga7 Ga 0.63852 0.10066 0.93520 1.00000
  Ga8 Ga 0.93520 0.63852 0.10066 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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