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KNa2FeO3

Alexandria ALEX

Alex-ID: agm005286058 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KNa2FeO3
Alex-ID
agm005286058
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
434.79
ų
Cell a
6.3647
Å
Cell b
6.6263
Å
Cell c
10.3093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2FeO3
K
4.00 · 14.3%
Na
8.00 · 28.6%
Fe
4.00 · 14.3%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7624
eV/atom
Corrected total energy
-157.6577
eV
Raw total energy
-138.2982
eV

Electronic Structure

Indirect band gap
2.1845
eV
Direct band gap
2.1845
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9998
μB

Additional Information

Prototype ID

ABC2D3_65_spg62

Decomposition

KNa2FeO3

Computed at

2023-05-11 22:04:37.991935

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: agm005286058).

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 agm005286058
data_agm005286058
_cell_length_a     6.36473
_cell_length_b     6.62634
_cell_length_c     10.30925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.79117
_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 0.75000 0.66292 0.02774 1.00000
  K2 K 0.25000 0.33708 0.97226 1.00000
  K3 K 0.75000 0.16292 0.47226 1.00000
  K4 K 0.25000 0.83708 0.52774 1.00000
  Na1 Na 0.99420 0.00553 0.76868 1.00000
  Na2 Na 0.49420 0.99447 0.23132 1.00000
  Na3 Na 0.50580 0.50553 0.73132 1.00000
  Na4 Na 0.00580 0.49447 0.26868 1.00000
  Na5 Na 0.00580 0.99447 0.23132 1.00000
  Na6 Na 0.50580 0.00553 0.76868 1.00000
  Na7 Na 0.49420 0.49447 0.26868 1.00000
  Na8 Na 0.99420 0.50553 0.73132 1.00000
  Fe1 Fe 0.75000 0.16999 0.00846 1.00000
  Fe2 Fe 0.25000 0.83001 0.99154 1.00000
  Fe3 Fe 0.75000 0.66999 0.49154 1.00000
  Fe4 Fe 0.25000 0.33001 0.50846 1.00000
  O1 O 0.75000 0.83630 0.63881 1.00000
  O2 O 0.25000 0.16370 0.36119 1.00000
  O3 O 0.75000 0.33630 0.86119 1.00000
  O4 O 0.25000 0.66370 0.13881 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
  O6 O 0.50000 0.00000 0.00000 1.00000
  O7 O 0.50000 0.50000 0.50000 1.00000
  O8 O 0.00000 0.50000 0.50000 1.00000
  O9 O 0.75000 0.29052 0.17327 1.00000
  O10 O 0.25000 0.70948 0.82673 1.00000
  O11 O 0.75000 0.79052 0.32673 1.00000
  O12 O 0.25000 0.20948 0.67327 1.00000
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