导航

HEAS Data Platform · 材料科学计算数据库

SrPr2ReN5

Alexandria ALEX

Alex-ID: agm063846587 · 空间群: I4/mcm (#140)

基础信息

化学式
SrPr2ReN5
Alex-ID
agm063846587
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
285.08
ų
晶胞参数 a
7.6346
Å
晶胞参数 b
7.6346
Å
晶胞参数 c
7.6346
Å
α 角
125.39
°
β 角
125.39
°
γ 角
80.90
°

组成

元素组成(原子分数)
组成信息
化学式
SrPr2ReN5
Sr
2.00 · 11.1%
Pr
4.00 · 22.2%
Re
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0196
eV/atom
形成能
-1.1198
eV/atom
校正后总能量
-147.0914
eV
原始总能量
-147.0914
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1039
eV
费米能级态密度
1.4138
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_389_spg140

分解产物

SrPrReN4 PrN

计算时间

2024-10-24 01:12:42.768006

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: agm063846587).

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 agm063846587
data_agm063846587
_cell_length_a     7.63460
_cell_length_b     7.63460
_cell_length_c     7.63460
_cell_angle_alpha  125.38556
_cell_angle_beta   125.38556
_cell_angle_gamma  80.90038
_cell_volume       285.07621
_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 0.25000 0.25000 0.00000 1.00000
  Sr2 Sr 0.75000 0.75000 0.00000 1.00000
  Pr1 Pr 0.81754 0.31754 0.13507 1.00000
  Pr2 Pr 0.31754 0.18246 0.50000 1.00000
  Pr3 Pr 0.68246 0.81754 0.50000 1.00000
  Pr4 Pr 0.18246 0.68246 0.86493 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  N1 N 0.29602 0.50694 0.50000 1.00000
  N2 N 0.99306 0.20398 0.50000 1.00000
  N3 N 0.70398 0.49306 0.50000 1.00000
  N4 N 0.49306 0.99306 0.78909 1.00000
  N5 N 0.20398 0.70398 0.21091 1.00000
  N6 N 0.50694 0.00694 0.21091 1.00000
  N7 N 0.79602 0.29602 0.78909 1.00000
  N8 N 0.00694 0.79602 0.50000 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
获取直接链接