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Pr2Nd3N4

Alexandria ALEX

Alex-ID: agm005690442 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Nd3N4
Alex-ID
agm005690442
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
176.89
ų
晶胞参数 a
3.6629
Å
晶胞参数 b
6.3842
Å
晶胞参数 c
8.2583
Å
α 角
75.71
°
β 角
77.19
°
γ 角
73.33
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Nd3N4
Pr
2.00 · 22.2%
Nd
3.00 · 33.3%
N
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-1.3623
eV/atom
校正后总能量
-67.9558
eV
原始总能量
-67.9558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0371
eV
费米能级态密度
3.3582
总磁矩
0.6332
μB

其他信息

原型 ID

A2B3C4_761_spg12

分解产物

Nd6N5 Pr6N5 Pr

计算时间

2023-06-27 19:14:44.016608

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: agm005690442).

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 agm005690442
data_agm005690442
_cell_length_a     3.66293
_cell_length_b     6.38419
_cell_length_c     8.25831
_cell_angle_alpha  75.70684
_cell_angle_beta   77.18685
_cell_angle_gamma  73.32903
_cell_volume       176.88966
_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 0.60654 0.17150 0.61542 1.00000
  Pr2 Pr 0.39346 0.82850 0.38458 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.20606 0.40190 0.18598 1.00000
  Nd3 Nd 0.79394 0.59810 0.81402 1.00000
  N1 N 0.80240 0.09166 0.30354 1.00000
  N2 N 0.19760 0.90834 0.69646 1.00000
  N3 N 0.39439 0.30521 0.90601 1.00000
  N4 N 0.60561 0.69479 0.09399 1.00000
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