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NpPa2CrN4

Alexandria ALEX

Alex-ID: agm004784875 · 空间群: Cmcm (#63)

基础信息

化学式
NpPa2CrN4
Alex-ID
agm004784875
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
220.96
ų
晶胞参数 a
3.3021
Å
晶胞参数 b
6.0175
Å
晶胞参数 c
11.5640
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.92
°

组成

元素组成(原子分数)
组成信息
化学式
NpPa2CrN4
Np
2.00 · 12.5%
Pa
4.00 · 25.0%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1966
eV/atom
形成能
-1.3432
eV/atom
校正后总能量
-168.2334
eV
原始总能量
-168.2334
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
17.7265
总磁矩
5.1681
μB

其他信息

原型 ID

ABC2D4_128_spg63

分解产物

NpN Pa2N3 Cr

计算时间

2022-07-18 05:27:14.069063

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: agm004784875).

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 agm004784875
data_agm004784875
_cell_length_a     3.30210
_cell_length_b     6.01746
_cell_length_c     11.56395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.92484
_cell_volume       220.96010
_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 0.10430 0.20861 0.75000 1.00000
  Np2 Np 0.89570 0.79139 0.25000 1.00000
  Pa1 Pa 0.36580 0.73159 0.55556 1.00000
  Pa2 Pa 0.63420 0.26841 0.05556 1.00000
  Pa3 Pa 0.63420 0.26841 0.44444 1.00000
  Pa4 Pa 0.36580 0.73159 0.94444 1.00000
  Cr1 Cr 0.84392 0.68785 0.75000 1.00000
  Cr2 Cr 0.15608 0.31215 0.25000 1.00000
  N1 N 0.27767 0.55533 0.12900 1.00000
  N2 N 0.72233 0.44467 0.62900 1.00000
  N3 N 0.72233 0.44467 0.87100 1.00000
  N4 N 0.27767 0.55533 0.37100 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.45134 0.90267 0.75000 1.00000
  N8 N 0.54866 0.09733 0.25000 1.00000
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