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Sr4Pa3ReN8

Alexandria ALEX

Alex-ID: agm004737037 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sr4Pa3ReN8
Alex-ID
agm004737037
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
253.97
ų
晶胞参数 a
7.0090
Å
晶胞参数 b
7.2116
Å
晶胞参数 c
7.0091
Å
α 角
119.07
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr4Pa3ReN8
Sr
4.00 · 25.0%
Pa
3.00 · 18.8%
Re
1.00 · 6.3%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2047
eV/atom
形成能
-1.2550
eV/atom
校正后总能量
-131.4024
eV
原始总能量
-131.4024
eV

电子结构

间接带隙
0.0875
eV
直接带隙
0.0875
eV
费米能级态密度
2.6582
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Sr(PaN2)2 Sr2PaN3 Sr2ReN3 Re

计算时间

2023-02-05 00:48:20.991645

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: agm004737037).

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 agm004737037
data_agm004737037
_cell_length_a     7.00904
_cell_length_b     7.21163
_cell_length_c     7.00908
_cell_angle_alpha  119.07356
_cell_angle_beta   119.99980
_cell_angle_gamma  90.00000
_cell_volume       253.96904
_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
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  N1 N 0.23685 0.70149 0.96458 1.00000
  N2 N 0.23696 0.70158 0.47391 1.00000
  N3 N 0.26638 0.29908 0.53277 1.00000
  N4 N 0.72773 0.70149 0.96458 1.00000
  N5 N 0.27227 0.29851 0.03542 1.00000
  N6 N 0.73362 0.70092 0.46723 1.00000
  N7 N 0.76304 0.29842 0.52609 1.00000
  N8 N 0.76315 0.29851 0.03542 1.00000
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