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Pm6Sn3N

Alexandria ALEX

Alex-ID: agm003574992 · 空间群: P2_1/c (#14)

基础信息

化学式
Pm6Sn3N
Alex-ID
agm003574992
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
573.62
ų
晶胞参数 a
6.5215
Å
晶胞参数 b
8.3574
Å
晶胞参数 c
10.5425
Å
α 角
90.00
°
β 角
86.66
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6Sn3N
Pm
12.00 · 60.0%
Sn
6.00 · 30.0%
N
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1497
eV/atom
形成能
-0.7496
eV/atom
校正后总能量
-111.9220
eV
原始总能量
-111.9220
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.6200
总磁矩
-0.0008
μB

其他信息

原型 ID

AB3C6_289_spg14

分解产物

Pm5Sn3N Pm3SnN Pm5Sn3

计算时间

2022-03-30 12:09:16.143844

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: agm003574992).

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 agm003574992
data_agm003574992
_cell_length_a     6.52147
_cell_length_b     8.35744
_cell_length_c     10.54247
_cell_angle_alpha  90.00000
_cell_angle_beta   86.66347
_cell_angle_gamma  90.00000
_cell_volume       573.61983
_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 0.67020 0.14697 0.95285 1.00000
  Pm2 Pm 0.61938 0.22459 0.55399 1.00000
  Pm3 Pm 0.63339 0.45060 0.27180 1.00000
  Pm4 Pm 0.36661 0.54940 0.72820 1.00000
  Pm5 Pm 0.38062 0.77541 0.44601 1.00000
  Pm6 Pm 0.32980 0.85303 0.04715 1.00000
  Pm7 Pm 0.17020 0.35303 0.45285 1.00000
  Pm8 Pm 0.11938 0.27541 0.05399 1.00000
  Pm9 Pm 0.13339 0.04940 0.77180 1.00000
  Pm10 Pm 0.86661 0.95060 0.22820 1.00000
  Pm11 Pm 0.88062 0.72459 0.94601 1.00000
  Pm12 Pm 0.82980 0.64697 0.54715 1.00000
  Sn1 Sn 0.58950 0.89593 0.73729 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.41050 0.10407 0.26271 1.00000
  Sn4 Sn 0.08950 0.60407 0.23729 1.00000
  Sn5 Sn 0.00000 0.00000 0.50000 1.00000
  Sn6 Sn 0.91050 0.39593 0.76271 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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