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KPaSiN4

Alexandria ALEX

Alex-ID: agm005052016 · 空间群: P2_1/m (#11)

基础信息

化学式
KPaSiN4
Alex-ID
agm005052016
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
209.36
ų
晶胞参数 a
5.9753
Å
晶胞参数 b
4.1246
Å
晶胞参数 c
8.6945
Å
α 角
90.00
°
β 角
102.30
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KPaSiN4
K
2.00 · 14.3%
Pa
2.00 · 14.3%
Si
2.00 · 14.3%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3082
eV/atom
形成能
-0.9839
eV/atom
校正后总能量
-109.4423
eV
原始总能量
-109.4423
eV

电子结构

间接带隙
0.9617
eV
直接带隙
0.9634
eV
费米能级态密度
-0.0118
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_552_spg11

分解产物

KSi2N3 KPaN2 KN3 Pa7N12

计算时间

2022-07-15 17:36:34.325904

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: agm005052016).

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 agm005052016
data_agm005052016
_cell_length_a     5.97525
_cell_length_b     4.12464
_cell_length_c     8.69447
_cell_angle_alpha  90.00000
_cell_angle_beta   102.30296
_cell_angle_gamma  90.00000
_cell_volume       209.36106
_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
  K1 K 0.73402 0.75000 0.99292 1.00000
  K2 K 0.26598 0.25000 0.00708 1.00000
  Pa1 Pa 0.71931 0.75000 0.41974 1.00000
  Pa2 Pa 0.28069 0.25000 0.58026 1.00000
  Si1 Si 0.21812 0.75000 0.30803 1.00000
  Si2 Si 0.78188 0.25000 0.69197 1.00000
  N1 N 0.98336 0.57322 0.68938 1.00000
  N2 N 0.01664 0.07322 0.31062 1.00000
  N3 N 0.01664 0.42678 0.31062 1.00000
  N4 N 0.98336 0.92678 0.68938 1.00000
  N5 N 0.43240 0.75000 0.20730 1.00000
  N6 N 0.56760 0.25000 0.79270 1.00000
  N7 N 0.36540 0.75000 0.50834 1.00000
  N8 N 0.63460 0.25000 0.49166 1.00000
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