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KPO4

Alexandria ALEX

Alex-ID: agm005289538 · 空间群: I-42d (#122)

基础信息

化学式
KPO4
Alex-ID
agm005289538
元素数
3
位点数
12
空间群
I-42d (#122)
晶系
tetragonal
体积
238.80
ų
晶胞参数 a
6.8106
Å
晶胞参数 b
6.8106
Å
晶胞参数 c
6.8106
Å
α 角
105.25
°
β 角
105.25
°
γ 角
118.29
°

组成

元素组成(原子分数)
组成信息
化学式
KPO4
K
2.00 · 16.7%
P
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.4164
eV/atom
形成能
-1.9031
eV/atom
校正后总能量
-75.5267
eV
原始总能量
-69.9083
eV

电子结构

间接带隙
0.0466
eV
直接带隙
0.0501
eV
费米能级态密度
5.8203
总磁矩
0.0002
μB

其他信息

原型 ID

ABC4_739_spg122

分解产物

K3P5O14 KO12 KPO3

计算时间

2023-05-05 07:25:40.825737

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: agm005289538).

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 agm005289538
data_agm005289538
_cell_length_a     6.81059
_cell_length_b     6.81059
_cell_length_c     6.81059
_cell_angle_alpha  105.24901
_cell_angle_beta   105.24901
_cell_angle_gamma  118.29237
_cell_volume       238.79930
_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 0.50000 0.00000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  O1 O 0.08379 0.03380 0.81257 1.00000
  O2 O 0.02877 0.71620 0.54999 1.00000
  O3 O 0.22123 0.27122 0.18743 1.00000
  O4 O 0.16621 0.47878 0.45001 1.00000
  O5 O 0.72878 0.91621 0.95001 1.00000
  O6 O 0.28380 0.83379 0.31257 1.00000
  O7 O 0.96620 0.77877 0.04999 1.00000
  O8 O 0.52122 0.97123 0.68743 1.00000
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