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PrSc4Nb3N8

Alexandria ALEX

Alex-ID: agm048427401 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
PrSc4Nb3N8
Alex-ID
agm048427401
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
190.43
ų
晶胞参数 a
6.4706
Å
晶胞参数 b
6.4706
Å
晶胞参数 c
6.4706
Å
α 角
59.74
°
β 角
59.74
°
γ 角
59.74
°

组成

元素组成（原子分数）
组成信息
化学式
PrSc4Nb3N8
Pr
1.00 · 6.3%
Sc
4.00 · 25.0%
Nb
3.00 · 18.8%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1382
eV/atom
形成能
-1.6042
eV/atom
校正后总能量
-149.6061
eV
原始总能量
-149.6061
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0848
eV
费米能级态密度
4.8731
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

ScNbN2 Sc7NbN8 PrNbN2

计算时间

2024-10-15 07:28:58.371303

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: agm048427401).

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 agm048427401
data_agm048427401
_cell_length_a     6.47063
_cell_length_b     6.47063
_cell_length_c     6.47063
_cell_angle_alpha  59.73716
_cell_angle_beta   59.73716
_cell_angle_gamma  59.73716
_cell_volume       190.42515
_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 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.76728 0.23746 0.23746 1.00000
  N2 N 0.23746 0.76728 0.23746 1.00000
  N3 N 0.24952 0.24952 0.24952 1.00000
  N4 N 0.23746 0.23746 0.76728 1.00000
  N5 N 0.76254 0.76254 0.23272 1.00000
  N6 N 0.75048 0.75048 0.75048 1.00000
  N7 N 0.76254 0.23272 0.76254 1.00000
  N8 N 0.23272 0.76254 0.76254 1.00000
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