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K4Pa3PN8

Alexandria ALEX

Alex-ID: agm004736744 · 空间群: C2/m (#12)

基础信息

化学式
K4Pa3PN8
Alex-ID
agm004736744
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
278.28
ų
晶胞参数 a
6.7702
Å
晶胞参数 b
7.3822
Å
晶胞参数 c
7.1381
Å
α 角
114.10
°
β 角
118.31
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4Pa3PN8
K
4.00 · 25.0%
Pa
3.00 · 18.8%
P
1.00 · 6.3%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3205
eV/atom
形成能
-0.9093
eV/atom
校正后总能量
-116.4840
eV
原始总能量
-116.4839
eV

电子结构

间接带隙
0.6062
eV
直接带隙
0.6062
eV
费米能级态密度
-0.0564
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_64_spg12

分解产物

KPN2 KPaN2

计算时间

2022-07-08 09:03:07.546938

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: agm004736744).

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 agm004736744
data_agm004736744
_cell_length_a     6.77022
_cell_length_b     7.38223
_cell_length_c     7.13809
_cell_angle_alpha  114.09586
_cell_angle_beta   118.30933
_cell_angle_gamma  90.00000
_cell_volume       278.27582
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  N1 N 0.15440 0.62793 0.92468 1.00000
  N2 N 0.28374 0.70654 0.56748 1.00000
  N3 N 0.30048 0.33160 0.60096 1.00000
  N4 N 0.77028 0.62793 0.92468 1.00000
  N5 N 0.22972 0.37207 0.07532 1.00000
  N6 N 0.69952 0.66840 0.39904 1.00000
  N7 N 0.71626 0.29346 0.43252 1.00000
  N8 N 0.84560 0.37207 0.07532 1.00000
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