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K2PaGeN4

Alexandria ALEX

Alex-ID: agm004852218 · 空间群: Pmmn (#59)

基础信息

化学式
K2PaGeN4
Alex-ID
agm004852218
元素数
4
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
308.94
ų
晶胞参数 a
6.3322
Å
晶胞参数 b
6.9067
Å
晶胞参数 c
7.0638
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2PaGeN4
K
4.00 · 25.0%
Pa
2.00 · 12.5%
Ge
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3419
eV/atom
形成能
-0.5411
eV/atom
校正后总能量
-104.9175
eV
原始总能量
-104.9175
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
6.4431
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_361_spg59

分解产物

KPaN2 KN3 Pa7N12 KGe

计算时间

2022-07-18 07:14:47.928091

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: agm004852218).

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 agm004852218
data_agm004852218
_cell_length_a     6.33225
_cell_length_b     6.90668
_cell_length_c     7.06385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00003
_cell_volume       308.93566
_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 0.50009 0.27731 0.24382 1.00000
  K2 K 0.50009 0.27731 0.75618 1.00000
  K3 K 0.00009 0.72269 0.74382 1.00000
  K4 K 0.00009 0.72269 0.25618 1.00000
  Pa1 Pa 0.99997 0.18389 0.50000 1.00000
  Pa2 Pa 0.49997 0.81611 0.00000 1.00000
  Ge1 Ge 0.49998 0.83496 0.50000 1.00000
  Ge2 Ge 0.99998 0.16504 0.00000 1.00000
  N1 N 0.23932 0.00312 0.00000 1.00000
  N2 N 0.73932 0.99688 0.50000 1.00000
  N3 N 0.26104 0.99741 0.50000 1.00000
  N4 N 0.76104 0.00260 0.00000 1.00000
  N5 N 0.49973 0.68655 0.72469 1.00000
  N6 N 0.99973 0.31345 0.22469 1.00000
  N7 N 0.99973 0.31345 0.77531 1.00000
  N8 N 0.49973 0.68655 0.27531 1.00000
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