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Pr8Cd6N

Alexandria ALEX

Alex-ID: agm072554645 · 空间群: P-1 (#2)

基础信息

化学式
Pr8Cd6N
Alex-ID
agm072554645
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
435.18
ų
晶胞参数 a
6.2130
Å
晶胞参数 b
8.1875
Å
晶胞参数 c
9.3752
Å
α 角
69.30
°
β 角
82.81
°
γ 角
77.66
°

组成

元素组成(原子分数)
组成信息
化学式
Pr8Cd6N
Pr
8.00 · 53.3%
Cd
6.00 · 40.0%
N
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0819
eV/atom
形成能
-0.3724
eV/atom
校正后总能量
-57.3521
eV
原始总能量
-57.3521
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
15.5974
总磁矩
-0.0001
μB

其他信息

原型 ID

AB6C8_670_spg2

分解产物

Pr3CdN PrCd

计算时间

2024-10-07 00:15:59.096416

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: agm072554645).

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 agm072554645
data_agm072554645
_cell_length_a     6.21299
_cell_length_b     8.18746
_cell_length_c     9.37521
_cell_angle_alpha  69.30495
_cell_angle_beta   82.81364
_cell_angle_gamma  77.66031
_cell_volume       435.18253
_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 0.74439 0.96783 0.23782 1.00000
  Pr2 Pr 0.25561 0.03217 0.76218 1.00000
  Pr3 Pr 0.15357 0.24041 0.04685 1.00000
  Pr4 Pr 0.71615 0.24641 0.82006 1.00000
  Pr5 Pr 0.89192 0.43140 0.38011 1.00000
  Pr6 Pr 0.84643 0.75959 0.95315 1.00000
  Pr7 Pr 0.28385 0.75359 0.17994 1.00000
  Pr8 Pr 0.10808 0.56860 0.61989 1.00000
  Cd1 Cd 0.78708 0.00279 0.59221 1.00000
  Cd2 Cd 0.62694 0.39010 0.12360 1.00000
  Cd3 Cd 0.58111 0.70225 0.56797 1.00000
  Cd4 Cd 0.21292 0.99721 0.40779 1.00000
  Cd5 Cd 0.37306 0.60990 0.87640 1.00000
  Cd6 Cd 0.41889 0.29775 0.43203 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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