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Pr3Re5N12

Alexandria ALEX

Alex-ID: agm001827367 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Pr3Re5N12
Alex-ID
agm001827367
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,099.04
ų
晶胞参数 a
11.2602
Å
晶胞参数 b
11.2602
Å
晶胞参数 c
11.2602
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Re5N12
Pr
12.00 · 15.0%
Re
20.00 · 25.0%
N
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7225
eV/atom
校正后总能量
-745.8909
eV
原始总能量
-745.8908
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
32.5312
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_1_spg230

分解产物

Pr3Re5N12

计算时间

2022-03-09 21:09:04.973785

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: agm001827367).

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 agm001827367
data_agm001827367
_cell_length_a     11.26018
_cell_length_b     11.26018
_cell_length_c     11.26018
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1099.04169
_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 0.75000 0.37500 0.12500 1.00000
  Pr2 Pr 0.87500 0.75000 0.12500 1.00000
  Pr3 Pr 0.37500 0.75000 0.62500 1.00000
  Pr4 Pr 0.25000 0.12500 0.37500 1.00000
  Pr5 Pr 0.87500 0.12500 0.25000 1.00000
  Pr6 Pr 0.37500 0.62500 0.25000 1.00000
  Pr7 Pr 0.62500 0.37500 0.75000 1.00000
  Pr8 Pr 0.12500 0.87500 0.75000 1.00000
  Pr9 Pr 0.75000 0.87500 0.62500 1.00000
  Pr10 Pr 0.62500 0.25000 0.37500 1.00000
  Pr11 Pr 0.12500 0.25000 0.87500 1.00000
  Pr12 Pr 0.25000 0.62500 0.87500 1.00000
  Re1 Re 0.12500 0.37500 0.25000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
  Re3 Re 0.00000 0.00000 0.00000 1.00000
  Re4 Re 0.37500 0.25000 0.12500 1.00000
  Re5 Re 0.50000 0.00000 0.50000 1.00000
  Re6 Re 0.50000 0.50000 0.00000 1.00000
  Re7 Re 0.12500 0.75000 0.37500 1.00000
  Re8 Re 0.75000 0.12500 0.87500 1.00000
  Re9 Re 0.75000 0.62500 0.37500 1.00000
  Re10 Re 0.37500 0.12500 0.75000 1.00000
  Re11 Re 0.62500 0.87500 0.25000 1.00000
  Re12 Re 0.50000 0.50000 0.50000 1.00000
  Re13 Re 0.50000 0.00000 0.00000 1.00000
  Re14 Re 0.00000 0.00000 0.50000 1.00000
  Re15 Re 0.25000 0.37500 0.62500 1.00000
  Re16 Re 0.25000 0.87500 0.12500 1.00000
  Re17 Re 0.00000 0.50000 0.50000 1.00000
  Re18 Re 0.87500 0.25000 0.62500 1.00000
  Re19 Re 0.62500 0.75000 0.87500 1.00000
  Re20 Re 0.87500 0.62500 0.75000 1.00000
  N1 N 0.69017 0.11168 0.00749 1.00000
  N2 N 0.31732 0.50749 0.39581 1.00000
  N3 N 0.99251 0.38832 0.30983 1.00000
  N4 N 0.50749 0.19017 0.11168 1.00000
  N5 N 0.57849 0.69017 0.68268 1.00000
  N6 N 0.99251 0.60419 0.18268 1.00000
  N7 N 0.31732 0.80983 0.42151 1.00000
  N8 N 0.10419 0.92151 0.11168 1.00000
  N9 N 0.60419 0.99251 0.68268 1.00000
  N10 N 0.69017 0.57849 0.18268 1.00000
  N11 N 0.80983 0.49251 0.38832 1.00000
  N12 N 0.81732 0.89581 0.00749 1.00000
  N13 N 0.11168 0.69017 0.50749 1.00000
  N14 N 0.38832 0.39581 0.07849 1.00000
  N15 N 0.07849 0.89581 0.38832 1.00000
  N16 N 0.42151 0.11168 0.60419 1.00000
  N17 N 0.07849 0.18268 0.19017 1.00000
  N18 N 0.49251 0.68268 0.10419 1.00000
  N19 N 0.81732 0.92151 0.30983 1.00000
  N20 N 0.11168 0.42151 0.10419 1.00000
  N21 N 0.38832 0.99251 0.80983 1.00000
  N22 N 0.60419 0.61168 0.42151 1.00000
  N23 N 0.89581 0.81732 0.50749 1.00000
  N24 N 0.80983 0.31732 0.92151 1.00000
  N25 N 0.39581 0.38832 0.57849 1.00000
  N26 N 0.10419 0.18268 0.49251 1.00000
  N27 N 0.19017 0.68268 0.07849 1.00000
  N28 N 0.18268 0.07849 0.69017 1.00000
  N29 N 0.61168 0.00749 0.19017 1.00000
  N30 N 0.88832 0.57849 0.89581 1.00000
  N31 N 0.50749 0.31732 0.89581 1.00000
  N32 N 0.57849 0.88832 0.39581 1.00000
  N33 N 0.92151 0.81732 0.80983 1.00000
  N34 N 0.92151 0.10419 0.61168 1.00000
  N35 N 0.88832 0.30983 0.49251 1.00000
  N36 N 0.18268 0.10419 0.99251 1.00000
  N37 N 0.61168 0.60419 0.92151 1.00000
  N38 N 0.39581 0.00749 0.31732 1.00000
  N39 N 0.30983 0.42151 0.81732 1.00000
  N40 N 0.19017 0.50749 0.61168 1.00000
  N41 N 0.89581 0.07849 0.88832 1.00000
  N42 N 0.68268 0.19017 0.57849 1.00000
  N43 N 0.49251 0.80983 0.88832 1.00000
  N44 N 0.00749 0.39581 0.81732 1.00000
  N45 N 0.42151 0.30983 0.31732 1.00000
  N46 N 0.00749 0.61168 0.69017 1.00000
  N47 N 0.68268 0.49251 0.60419 1.00000
  N48 N 0.30983 0.88832 0.99251 1.00000
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