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PrCN4

Alexandria ALEX

Alex-ID: agm005752853 · 空间群: Pmmm (#47)

基础信息

化学式
PrCN4
Alex-ID
agm005752853
元素数
3
位点数
6
空间群
Pmmm (#47)
晶系
orthorhombic
体积
134.48
ų
晶胞参数 a
8.4071
Å
晶胞参数 b
5.6590
Å
晶胞参数 c
9.2503
Å
α 角
51.84
°
β 角
24.61
°
γ 角
47.20
°

组成

元素组成(原子分数)
组成信息
化学式
PrCN4
Pr
1.00 · 16.7%
C
1.00 · 16.7%
N
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0554
eV/atom
形成能
-0.7001
eV/atom
校正后总能量
-50.0184
eV
原始总能量
-50.0184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
2.6092
总磁矩
0.0006
μB

其他信息

原型 ID

ABC4_2776_spg47

分解产物

PrN4 Pr2(CN2)3 N2

计算时间

2023-07-27 12:40:25.881356

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: agm005752853).

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 agm005752853
data_agm005752853
_cell_length_a     8.40708
_cell_length_b     5.65895
_cell_length_c     9.25030
_cell_angle_alpha  51.83714
_cell_angle_beta   24.61193
_cell_angle_gamma  47.20053
_cell_volume       134.48091
_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 0.49809 0.00278 0.00130 1.00000
  C1 C 0.99818 0.50268 0.50130 1.00000
  N1 N 0.99794 0.28531 0.50083 1.00000
  N2 N 0.99842 0.72007 0.50177 1.00000
  N3 N 0.90469 0.59577 0.00129 1.00000
  N4 N 0.09150 0.40967 0.00132 1.00000
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