Navigation

HEAS Data Platform · Materials Science Database

KNa3Pa4O12

Alexandria ALEX

Alex-ID: agm004709727 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
KNa3Pa4O12
Alex-ID
agm004709727
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
306.74
ų
Cell a
7.3586
Å
Cell b
7.3586
Å
Cell c
7.3586
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa3Pa4O12
K
1.00 · 5.0%
Na
3.00 · 15.0%
Pa
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-3.5308
eV/atom
Corrected total energy
-173.1685
eV
Raw total energy
-164.7410
eV

Electronic Structure

Indirect band gap
3.0513
eV
Direct band gap
3.2396
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

NaPaO3 KPaO3

Computed at

2022-07-03 15:32:39.587673

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: agm004709727).

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 agm004709727
data_agm004709727
_cell_length_a     7.35861
_cell_length_b     7.35861
_cell_length_c     7.35861
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       306.73681
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  O1 O 0.29143 0.79867 0.09010 1.00000
  O2 O 0.70857 0.20133 0.90990 1.00000
  O3 O 0.70857 0.79867 0.50723 1.00000
  O4 O 0.90990 0.70857 0.20133 1.00000
  O5 O 0.79867 0.09010 0.29143 1.00000
  O6 O 0.20133 0.49277 0.29143 1.00000
  O7 O 0.49277 0.29143 0.20133 1.00000
  O8 O 0.20133 0.90990 0.70857 1.00000
  O9 O 0.29143 0.20133 0.49277 1.00000
  O10 O 0.09010 0.29143 0.79867 1.00000
  O11 O 0.79867 0.50723 0.70857 1.00000
  O12 O 0.50723 0.70857 0.79867 1.00000
Get direct link