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KPO3

Alexandria ALEX

Alex-ID: agm005273291 · Space group: P-1 (#2)

Basic Information

Formula
KPO3
Alex-ID
agm005273291
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.49
ų
Cell a
4.2697
Å
Cell b
7.1687
Å
Cell c
6.8318
Å
α angle
61.41
°
β angle
91.59
°
γ angle
91.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPO3
K
2.00 · 20.0%
P
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
1.1003
eV/atom
Formation energy
-1.5928
eV/atom
Corrected total energy
-58.7009
eV
Raw total energy
-54.4872
eV

Electronic Structure

Indirect band gap
1.3781
eV
Direct band gap
1.8070
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7110_spg2

Decomposition

KPO3

Computed at

2022-12-12 11:56:41.580699

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: agm005273291).

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 agm005273291
data_agm005273291
_cell_length_a     4.26973
_cell_length_b     7.16867
_cell_length_c     6.83183
_cell_angle_alpha  61.40530
_cell_angle_beta   91.59316
_cell_angle_gamma  91.80349
_cell_volume       183.49462
_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 0.35288 0.31880 0.89927 1.00000
  K2 K 0.64712 0.68120 0.10073 1.00000
  P1 P 0.99490 0.18448 0.42149 1.00000
  P2 P 0.00510 0.81552 0.57851 1.00000
  O1 O 0.16146 0.39589 0.26866 1.00000
  O2 O 0.76297 0.89828 0.33030 1.00000
  O3 O 0.12911 0.88404 0.80417 1.00000
  O4 O 0.87089 0.11596 0.19583 1.00000
  O5 O 0.23703 0.10172 0.66970 1.00000
  O6 O 0.83854 0.60411 0.73134 1.00000
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