Navigation

HEAS Data Platform · Materials Science Database

K3PmO3

Alexandria ALEX

Alex-ID: agm003544201 · Space group: C2/m (#12)

Basic Information

Formula
K3PmO3
Alex-ID
agm003544201
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.50
ų
Cell a
7.2349
Å
Cell b
7.2349
Å
Cell c
7.0983
Å
α angle
93.13
°
β angle
93.13
°
γ angle
116.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PmO3
K
6.00 · 42.9%
Pm
2.00 · 14.3%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-2.1704
eV/atom
Corrected total energy
-76.2495
eV
Raw total energy
-72.0358
eV

Electronic Structure

Indirect band gap
2.0226
eV
Direct band gap
2.0771
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_60_spg12

Decomposition

KPmO2 K2O

Computed at

2022-04-03 06:04:18.586790

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: agm003544201).

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 agm003544201
data_agm003544201
_cell_length_a     7.23489
_cell_length_b     7.23489
_cell_length_c     7.09827
_cell_angle_alpha  93.12900
_cell_angle_beta   93.12900
_cell_angle_gamma  116.91338
_cell_volume       329.49879
_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 0.63820 0.63820 0.36639 1.00000
  K2 K 0.21328 0.78672 0.50000 1.00000
  K3 K 0.78672 0.21328 0.50000 1.00000
  K4 K 0.25708 0.74292 0.00000 1.00000
  K5 K 0.74292 0.25708 0.00000 1.00000
  K6 K 0.36180 0.36180 0.63361 1.00000
  Pm1 Pm 0.81002 0.81002 0.85304 1.00000
  Pm2 Pm 0.18998 0.18998 0.14696 1.00000
  O1 O 0.89574 0.89574 0.17207 1.00000
  O2 O 0.81453 0.52744 0.73183 1.00000
  O3 O 0.52744 0.81453 0.73183 1.00000
  O4 O 0.18547 0.47256 0.26817 1.00000
  O5 O 0.47256 0.18547 0.26817 1.00000
  O6 O 0.10426 0.10426 0.82793 1.00000
Get direct link