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KPO3

Alexandria ALEX

Alex-ID: agm005291528 · Space group: C2/m (#12)

Basic Information

Formula
KPO3
Alex-ID
agm005291528
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.12
ų
Cell a
7.8248
Å
Cell b
7.8248
Å
Cell c
4.7547
Å
α angle
72.15
°
β angle
72.15
°
γ angle
43.19
°

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
0.2407
eV/atom
Formation energy
-2.4524
eV/atom
Corrected total energy
-67.2972
eV
Raw total energy
-63.0834
eV

Electronic Structure

Indirect band gap
3.0835
eV
Direct band gap
3.2356
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4442_spg12

Decomposition

KPO3

Computed at

2022-12-12 10:27:45.696058

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: agm005291528).

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 agm005291528
data_agm005291528
_cell_length_a     7.82477
_cell_length_b     7.82477
_cell_length_c     4.75472
_cell_angle_alpha  72.14953
_cell_angle_beta   72.14953
_cell_angle_gamma  43.19243
_cell_volume       188.11587
_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 0.88571 0.88571 0.33511 1.00000
  K2 K 0.11429 0.11429 0.66489 1.00000
  P1 P 0.38020 0.38020 0.75069 1.00000
  P2 P 0.61980 0.61980 0.24931 1.00000
  O1 O 0.64294 0.19012 0.82597 1.00000
  O2 O 0.80988 0.35706 0.17403 1.00000
  O3 O 0.35706 0.80988 0.17403 1.00000
  O4 O 0.19012 0.64294 0.82597 1.00000
  O5 O 0.30953 0.30953 0.58243 1.00000
  O6 O 0.69047 0.69047 0.41757 1.00000
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