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KPO3

Alexandria ALEX

Alex-ID: agm002172001 · Space group: Cmcm (#63)

Basic Information

Formula
KPO3
Alex-ID
agm002172001
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
183.37
ų
Cell a
4.7998
Å
Cell b
5.8595
Å
Cell c
7.1515
Å
α angle
114.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-2.6274
eV/atom
Corrected total energy
-69.0473
eV
Raw total energy
-64.8335
eV

Electronic Structure

Indirect band gap
4.5254
eV
Direct band gap
4.5254
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_50_spg63

Decomposition

KPO3

Computed at

2018-06-08 08:01:58

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: agm002172001).

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 agm002172001
data_agm002172001
_cell_length_a     4.79981
_cell_length_b     5.85952
_cell_length_c     7.15148
_cell_angle_alpha  114.26000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.37045
_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
  P1 P 0.25000 0.91963 0.83920 1.00000
  P2 P 0.75000 0.08032 0.16081 1.00000
  K1 K 0.25000 0.66297 0.32595 1.00000
  K2 K 0.75000 0.33731 0.67405 1.00000
  O1 O 0.75000 0.35980 0.27879 1.00000
  O2 O 0.75000 0.91910 0.27874 1.00000
  O3 O 0.25000 0.64022 0.72060 1.00000
  O4 O 0.25000 0.08155 0.72185 1.00000
  O5 O 0.50001 0.99955 0.00000 1.00000
  O6 O 0.99999 0.99955 0.00000 1.00000
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