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PrPa(PN3)2

Alexandria ALEX

Alex-ID: agm004947005 · 空间群: C2/c (#15)

基础信息

化学式
PrPa(PN3)2
Alex-ID
agm004947005
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
298.67
ų
晶胞参数 a
6.8126
Å
晶胞参数 b
6.8126
Å
晶胞参数 c
7.0147
Å
α 角
98.38
°
β 角
98.38
°
γ 角
108.65
°

组成

元素组成(原子分数)
组成信息
化学式
PrPa(PN3)2
Pr
2.00 · 10.0%
Pa
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1766
eV/atom
形成能
-1.0788
eV/atom
校正后总能量
-167.2101
eV
原始总能量
-167.2101
eV

电子结构

间接带隙
1.4433
eV
直接带隙
1.5692
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_484_spg15

分解产物

PrPa(PN3)2

计算时间

2022-07-29 00:41:07.724413

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: agm004947005).

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 agm004947005
data_agm004947005
_cell_length_a     6.81260
_cell_length_b     6.81260
_cell_length_c     7.01471
_cell_angle_alpha  98.38355
_cell_angle_beta   98.38355
_cell_angle_gamma  108.65305
_cell_volume       298.66616
_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
  Pr1 Pr 0.09604 0.90396 0.25000 1.00000
  Pr2 Pr 0.90396 0.09604 0.75000 1.00000
  Pa1 Pa 0.57232 0.42768 0.25000 1.00000
  Pa2 Pa 0.42768 0.57232 0.75000 1.00000
  P1 P 0.41340 0.10352 0.75888 1.00000
  P2 P 0.89648 0.58660 0.74112 1.00000
  P3 P 0.58660 0.89648 0.24112 1.00000
  P4 P 0.10352 0.41340 0.25888 1.00000
  N1 N 0.92395 0.51221 0.24796 1.00000
  N2 N 0.48779 0.07605 0.25204 1.00000
  N3 N 0.07605 0.48779 0.75204 1.00000
  N4 N 0.51221 0.92395 0.74796 1.00000
  N5 N 0.10585 0.21802 0.11156 1.00000
  N6 N 0.78198 0.89415 0.38844 1.00000
  N7 N 0.89415 0.78198 0.88844 1.00000
  N8 N 0.21802 0.10585 0.61156 1.00000
  N9 N 0.31864 0.52876 0.41916 1.00000
  N10 N 0.47124 0.68136 0.08084 1.00000
  N11 N 0.68136 0.47124 0.58084 1.00000
  N12 N 0.52876 0.31864 0.91916 1.00000
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