导航

HEAS Data Platform · 材料科学计算数据库

Pr2NbSnN5

Alexandria ALEX

Alex-ID: agm005155646 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pr2NbSnN5
Alex-ID
agm005155646
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
255.88
ų
晶胞参数 a
3.3693
Å
晶胞参数 b
7.2749
Å
晶胞参数 c
10.7308
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.39
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2NbSnN5
Pr
4.00 · 22.2%
Nb
2.00 · 11.1%
Sn
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0704
eV/atom
形成能
-0.9799
eV/atom
校正后总能量
-144.4439
eV
原始总能量
-144.4439
eV

电子结构

间接带隙
0.2264
eV
直接带隙
0.4421
eV
费米能级态密度
0.1763
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

PrN4 Pr3(NbN3)2 PrN SnN

计算时间

2023-01-16 20:34:31.120936

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: agm005155646).

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 agm005155646
data_agm005155646
_cell_length_a     3.36926
_cell_length_b     7.27493
_cell_length_c     10.73081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.38932
_cell_volume       255.87529
_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 0.86423 0.72845 0.78345 1.00000
  Pr2 Pr 0.11318 0.22636 0.70204 1.00000
  Pr3 Pr 0.13577 0.27155 0.28345 1.00000
  Pr4 Pr 0.88682 0.77364 0.20204 1.00000
  Nb1 Nb 0.77352 0.54704 0.50635 1.00000
  Nb2 Nb 0.22648 0.45296 0.00635 1.00000
  Sn1 Sn 0.52377 0.04754 0.96926 1.00000
  Sn2 Sn 0.47623 0.95246 0.46926 1.00000
  N1 N 0.36370 0.72739 0.99996 1.00000
  N2 N 0.69514 0.39028 0.87930 1.00000
  N3 N 0.49652 0.99303 0.78118 1.00000
  N4 N 0.28052 0.56105 0.63816 1.00000
  N5 N 0.94067 0.88134 0.56428 1.00000
  N6 N 0.63630 0.27261 0.49996 1.00000
  N7 N 0.30486 0.60972 0.37930 1.00000
  N8 N 0.50348 0.00697 0.28118 1.00000
  N9 N 0.71948 0.43895 0.13816 1.00000
  N10 N 0.05933 0.11866 0.06428 1.00000
获取直接链接