Navigation

HEAS Data Platform · Materials Science Database

KPO4

Alexandria ALEX

Alex-ID: agm005273536 · Space group: P2_1/m (#11)

Basic Information

Formula
KPO4
Alex-ID
agm005273536
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
235.51
ų
Cell a
5.4821
Å
Cell b
5.5224
Å
Cell c
7.8004
Å
α angle
85.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPO4
K
2.00 · 16.7%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2713
eV/atom
Formation energy
-2.0482
eV/atom
Corrected total energy
-77.2677
eV
Raw total energy
-71.6493
eV

Electronic Structure

Indirect band gap
0.1741
eV
Direct band gap
0.2560
eV
DOS at Fermi level
5.2286
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_2260_spg11

Decomposition

K3P5O14 KO12 KPO3

Computed at

2023-05-05 07:49:23.341867

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273536).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005273536
data_agm005273536
_cell_length_a     5.48214
_cell_length_b     5.52243
_cell_length_c     7.80036
_cell_angle_alpha  85.77809
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.51297
_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 0.25000 0.19649 0.80107 1.00000
  K2 K 0.75000 0.80351 0.19893 1.00000
  P1 P 0.75000 0.67616 0.74082 1.00000
  P2 P 0.25000 0.32384 0.25918 1.00000
  O1 O 0.75000 0.75024 0.54716 1.00000
  O2 O 0.25000 0.24976 0.45284 1.00000
  O3 O 0.75000 0.39620 0.74159 1.00000
  O4 O 0.25000 0.60380 0.25841 1.00000
  O5 O 0.96608 0.77612 0.84109 1.00000
  O6 O 0.46608 0.22388 0.15891 1.00000
  O7 O 0.03392 0.22388 0.15891 1.00000
  O8 O 0.53392 0.77612 0.84109 1.00000
Get direct link