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ScSi(PN3)2

Alexandria ALEX

Alex-ID: agm004977151 · 空间群: C2/c (#15)

基础信息

化学式
ScSi(PN3)2
Alex-ID
agm004977151
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
225.37
ų
晶胞参数 a
5.4616
Å
晶胞参数 b
6.7691
Å
晶胞参数 c
6.7691
Å
α 角
89.93
°
β 角
72.08
°
γ 角
72.08
°

组成

元素组成(原子分数)
组成信息
化学式
ScSi(PN3)2
Sc
2.00 · 10.0%
Si
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1145
eV/atom
形成能
-0.8997
eV/atom
校正后总能量
-158.5718
eV
原始总能量
-158.5718
eV

电子结构

间接带隙
0.2558
eV
直接带隙
0.3300
eV
费米能级态密度
0.1083
总磁矩
2.0091
μB

其他信息

原型 ID

ABC2D6_389_spg15

分解产物

N2 Si3N4 ScN P3N5

计算时间

2022-07-29 01:09:37.301305

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: agm004977151).

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 agm004977151
data_agm004977151
_cell_length_a     5.46159
_cell_length_b     6.76912
_cell_length_c     6.76912
_cell_angle_alpha  89.92714
_cell_angle_beta   72.08435
_cell_angle_gamma  72.08435
_cell_volume       225.36677
_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
  Sc1 Sc 0.25000 0.87963 0.12037 1.00000
  Sc2 Sc 0.75000 0.12037 0.87963 1.00000
  Si1 Si 0.25000 0.19799 0.80201 1.00000
  Si2 Si 0.75000 0.80201 0.19799 1.00000
  P1 P 0.34296 0.76388 0.60393 1.00000
  P2 P 0.15704 0.39607 0.23612 1.00000
  P3 P 0.65704 0.23612 0.39607 1.00000
  P4 P 0.84296 0.60393 0.76388 1.00000
  N1 N 0.19182 0.95742 0.79212 1.00000
  N2 N 0.30818 0.20788 0.04258 1.00000
  N3 N 0.80818 0.04258 0.20788 1.00000
  N4 N 0.69182 0.79212 0.95742 1.00000
  N5 N 0.43581 0.82446 0.36647 1.00000
  N6 N 0.06419 0.63353 0.17554 1.00000
  N7 N 0.56419 0.17554 0.63353 1.00000
  N8 N 0.93581 0.36647 0.82446 1.00000
  N9 N 0.10858 0.65739 0.61585 1.00000
  N10 N 0.39142 0.38415 0.34261 1.00000
  N11 N 0.89142 0.34261 0.38415 1.00000
  N12 N 0.60858 0.61585 0.65739 1.00000
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