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Np3(CuP2)2

Alexandria ALEX

Alex-ID: agm005643710 · 空间群: C2/m (#12)

基础信息

化学式
Np3(CuP2)2
Alex-ID
agm005643710
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
162.97
ų
晶胞参数 a
3.8191
Å
晶胞参数 b
6.5894
Å
晶胞参数 c
7.1853
Å
α 角
74.06
°
β 角
74.59
°
γ 角
73.15
°

组成

元素组成(原子分数)
组成信息
化学式
Np3(CuP2)2
Np
3.00 · 33.3%
Cu
2.00 · 22.2%
P
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0131
eV/atom
形成能
-0.6334
eV/atom
校正后总能量
-74.4826
eV
原始总能量
-74.4826
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
19.0316
总磁矩
10.8500
μB

其他信息

原型 ID

A2B3C4_33_spg2

分解产物

Np(CuP)2 NpP

计算时间

2023-06-27 23:44:04.717710

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: agm005643710).

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 agm005643710
data_agm005643710
_cell_length_a     3.81906
_cell_length_b     6.58941
_cell_length_c     7.18528
_cell_angle_alpha  74.05909
_cell_angle_beta   74.58813
_cell_angle_gamma  73.15474
_cell_volume       162.96598
_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 0.37578 0.53904 0.70940 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.62422 0.46096 0.29060 1.00000
  Cu1 Cu 0.31580 0.99525 0.37314 1.00000
  Cu2 Cu 0.68420 0.00475 0.62686 1.00000
  P1 P 0.31906 0.27248 0.08941 1.00000
  P2 P 0.68094 0.72752 0.91059 1.00000
  P3 P 0.07908 0.23371 0.60814 1.00000
  P4 P 0.92092 0.76629 0.39186 1.00000
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