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Pm(SnN2)2

Alexandria ALEX

Alex-ID: agm096414718 · 空间群: P2/m (#10)

基础信息

化学式
Pm(SnN2)2
Alex-ID
agm096414718
元素数
3
位点数
7
空间群
P2/m (#10)
晶系
monoclinic
体积
146.28
ų
晶胞参数 a
3.5945
Å
晶胞参数 b
6.5561
Å
晶胞参数 c
6.2337
Å
α 角
90.03
°
β 角
89.99
°
γ 角
95.27
°

组成

元素组成(原子分数)
组成信息
化学式
Pm(SnN2)2
Pm
1.00 · 14.3%
Sn
2.00 · 28.6%
N
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1123
eV/atom
形成能
-0.3919
eV/atom
校正后总能量
-47.3097
eV
原始总能量
-47.3097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
2.3641
总磁矩
0.2856
μB

其他信息

原型 ID

AB2C4_981_spg12

分解产物

SnN N2 PmN

计算时间

2025-04-11 10:33:33

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: agm096414718).

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 agm096414718
data_agm096414718
_cell_length_a     3.59450
_cell_length_b     6.55605
_cell_length_c     6.23370
_cell_angle_alpha  90.02602
_cell_angle_beta   89.99005
_cell_angle_gamma  95.26517
_cell_volume       146.28189
_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
  Pm1 Pm 0.92819 0.07117 0.50001 1.00000
  Sn1 Sn 0.32462 0.83754 0.99971 1.00000
  Sn2 Sn 0.53156 0.30569 0.00031 1.00000
  N1 N 0.42820 0.07138 0.24193 1.00000
  N2 N 0.93297 0.65826 0.50006 1.00000
  N3 N 0.92633 0.48410 0.49990 1.00000
  N4 N 0.42814 0.07187 0.75809 1.00000
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