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NpGa2Ni7P2

Alexandria ALEX

Alex-ID: agm004593166 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
NpGa2Ni7P2
Alex-ID
agm004593166
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
167.96
ų
晶胞参数 a
3.7045
Å
晶胞参数 b
3.7045
Å
晶胞参数 c
12.5450
Å
α 角
81.02
°
β 角
81.02
°
γ 角
89.14
°

组成

元素组成（原子分数）
组成信息
化学式
NpGa2Ni7P2
Np
1.00 · 8.3%
Ga
2.00 · 16.7%
Ni
7.00 · 58.3%
P
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2010
eV/atom
形成能
-0.3231
eV/atom
校正后总能量
-74.1836
eV
原始总能量
-74.1836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
12.7400
总磁矩
3.8353
μB

其他信息

原型 ID

AB2C2D7_166_spg12

分解产物

Ga9Ni13 Ga3Ni5 Np(Ni2P)2

计算时间

2022-06-26 07:15:24.501377

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: agm004593166).

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 agm004593166
data_agm004593166
_cell_length_a     3.70451
_cell_length_b     3.70451
_cell_length_c     12.54499
_cell_angle_alpha  81.02432
_cell_angle_beta   81.02432
_cell_angle_gamma  89.13857
_cell_volume       167.96189
_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 0.70580 0.70580 0.40265 1.00000
  Ga2 Ga 0.29420 0.29420 0.59735 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.20163 0.20163 0.41745 1.00000
  Ni3 Ni 0.79837 0.79837 0.58255 1.00000
  Ni4 Ni 0.77651 0.27792 0.26657 1.00000
  Ni5 Ni 0.27792 0.77651 0.26657 1.00000
  Ni6 Ni 0.72208 0.22349 0.73343 1.00000
  Ni7 Ni 0.22349 0.72208 0.73343 1.00000
  P1 P 0.67260 0.67260 0.82918 1.00000
  P2 P 0.32740 0.32740 0.17082 1.00000
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