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Pr6CN2

Alexandria ALEX

Alex-ID: agm005757801 · 空间群: C2/m (#12)

基础信息

化学式
Pr6CN2
Alex-ID
agm005757801
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
231.77
ų
晶胞参数 a
3.7057
Å
晶胞参数 b
7.7889
Å
晶胞参数 c
8.6153
Å
α 角
106.96
°
β 角
102.42
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6CN2
Pr
6.00 · 66.7%
C
1.00 · 11.1%
N
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0282
eV/atom
形成能
-0.6638
eV/atom
校正后总能量
-59.8070
eV
原始总能量
-59.8070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0124
eV
费米能级态密度
8.3075
总磁矩
2.0415
μB

其他信息

原型 ID

AB2C6_1810_spg12

分解产物

PrC Pr6N5 Pr

计算时间

2023-07-06 14:40:32.175942

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: agm005757801).

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 agm005757801
data_agm005757801
_cell_length_a     3.70574
_cell_length_b     7.78890
_cell_length_c     8.61527
_cell_angle_alpha  106.95712
_cell_angle_beta   102.41953
_cell_angle_gamma  90.00000
_cell_volume       231.76677
_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 0.33917 0.89528 0.67834 1.00000
  Pr2 Pr 0.00837 0.23440 0.01674 1.00000
  Pr3 Pr 0.67471 0.56309 0.34943 1.00000
  Pr4 Pr 0.99163 0.76560 0.98326 1.00000
  Pr5 Pr 0.66083 0.10472 0.32166 1.00000
  Pr6 Pr 0.32529 0.43691 0.65057 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  N1 N 0.83184 0.66465 0.66368 1.00000
  N2 N 0.16816 0.33535 0.33632 1.00000
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