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NpGa4Ni3Au

Alexandria ALEX

Alex-ID: agm085772012 · 空间群: P6/mmm (#191)

基础信息

化学式
NpGa4Ni3Au
Alex-ID
agm085772012
元素数
4
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
149.14
ų
晶胞参数 a
5.2059
Å
晶胞参数 b
5.2059
Å
晶胞参数 c
6.3544
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
NpGa4Ni3Au
Np
1.00 · 11.1%
Ga
4.00 · 44.4%
Ni
3.00 · 33.3%
Au
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2242
eV/atom
形成能
-0.1468
eV/atom
校正后总能量
-47.0081
eV
原始总能量
-47.0081
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
12.1682
总磁矩
4.6321
μB

其他信息

原型 ID

ABC3D4_218_spg191

分解产物

GaNi NpGaAu

计算时间

2025-02-23 04:51:19

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: agm085772012).

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 agm085772012
data_agm085772012
_cell_length_a     5.20593
_cell_length_b     5.20593
_cell_length_c     6.35441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.14285
_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 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.79822 1.00000
  Ga2 Ga 0.66667 0.33333 0.20178 1.00000
  Ga3 Ga 0.66667 0.33333 0.79822 1.00000
  Ga4 Ga 0.33333 0.66667 0.20178 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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