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Pr4CN7

Alexandria ALEX

Alex-ID: agm006089159 · 空间群: P-1 (#2)

基础信息

化学式
Pr4CN7
Alex-ID
agm006089159
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
211.54
ų
晶胞参数 a
6.9876
Å
晶胞参数 b
9.7836
Å
晶胞参数 c
8.1738
Å
α 角
54.85
°
β 角
27.67
°
γ 角
57.36
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4CN7
Pr
4.00 · 33.3%
C
1.00 · 8.3%
N
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0822
eV/atom
形成能
-1.0367
eV/atom
校正后总能量
-96.4674
eV
原始总能量
-96.4674
eV

电子结构

间接带隙
0.2829
eV
直接带隙
0.3782
eV
费米能级态密度
0.4601
总磁矩
1.0064
μB

其他信息

原型 ID

AB4C7_233_spg2

分解产物

PrN4 Pr2(CN2)3 PrN

计算时间

2023-08-13 06:12:31.753122

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: agm006089159).

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 agm006089159
data_agm006089159
_cell_length_a     6.98761
_cell_length_b     9.78358
_cell_length_c     8.17384
_cell_angle_alpha  54.85386
_cell_angle_beta   27.67047
_cell_angle_gamma  57.35528
_cell_volume       211.54123
_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 0.85298 0.65925 0.14990 1.00000
  Pr2 Pr 0.14703 0.34075 0.85010 1.00000
  Pr3 Pr 0.83352 0.84537 0.61189 1.00000
  Pr4 Pr 0.16648 0.15463 0.38811 1.00000
  C1 C 1.00000 1.00000 0.00000 1.00000
  N1 N 0.46756 0.43791 0.10273 1.00000
  N2 N 0.53243 0.56209 0.89728 1.00000
  N3 N 0.01919 0.14214 0.82893 1.00000
  N4 N 0.98080 0.85786 0.17107 1.00000
  N5 N 0.13985 0.63981 0.68449 1.00000
  N6 N 0.50000 1.00000 1.00000 1.00000
  N7 N 0.86016 0.36019 0.31551 1.00000
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