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Sr3YPa3N8

Alexandria ALEX

Alex-ID: agm004686999 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sr3YPa3N8
Alex-ID
agm004686999
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
266.15
ų
晶胞参数 a
7.1472
Å
晶胞参数 b
7.1474
Å
晶胞参数 c
7.2956
Å
α 角
119.33
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3YPa3N8
Sr
3.00 · 20.0%
Y
1.00 · 6.7%
Pa
3.00 · 20.0%
N
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1280
eV/atom
形成能
-1.5401
eV/atom
校正后总能量
-126.7496
eV
原始总能量
-126.7496
eV

电子结构

间接带隙
0.4742
eV
直接带隙
0.7723
eV
费米能级态密度
0.0541
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Sr(PaN2)2 YN Sr2PaN3

计算时间

2023-02-12 10:05:54.076415

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: agm004686999).

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 agm004686999
data_agm004686999
_cell_length_a     7.14722
_cell_length_b     7.14736
_cell_length_c     7.29558
_cell_angle_alpha  119.33155
_cell_angle_beta   89.99901
_cell_angle_gamma  120.00344
_cell_volume       266.14837
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  N1 N 0.26383 0.52767 0.29155 1.00000
  N2 N 0.73617 0.47233 0.70845 1.00000
  N3 N 0.76730 0.53458 0.31716 1.00000
  N4 N 0.23270 0.46542 0.68284 1.00000
  N5 N 0.76729 0.04981 0.31713 1.00000
  N6 N 0.23271 0.95019 0.68287 1.00000
  N7 N 0.28254 0.04981 0.31713 1.00000
  N8 N 0.71746 0.95019 0.68287 1.00000
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