KNa5(CoO3)2
Alexandria ALEXAlex-ID: agm020237166 · Space group: Fdd2 (#43)
Basic Information
Formula
KNa5(CoO3)2
Alex-ID
agm020237166
Elements
4
Sites
56
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
830.37
ų
Cell a
12.0311
Å
Cell b
12.0213
Å
Cell c
9.0258
Å
α angle
68.02
°
β angle
67.90
°
γ angle
44.08
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNa5(CoO3)2
K
4.00 · 7.1%
Na
20.00 · 35.7%
Co
8.00 · 14.3%
O
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0252
eV/atom
Formation energy
-1.5716
eV/atom
Corrected total energy
-294.7886
eV
Raw total energy
-262.9417
eV
Electronic Structure
Indirect band gap
1.2444
eV
Direct band gap
1.2444
eV
DOS at Fermi level
-0.0148
Total magnetisation
32.2935
μB
Additional Information
Prototype ID
AB2C5D6_12_spg43
Decomposition
Na3CoO3 K3CoO3
Computed at
2024-12-09 08:39:21
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: agm020237166).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020237166
data_agm020237166
_cell_length_a 12.03107
_cell_length_b 12.02133
_cell_length_c 9.02582
_cell_angle_alpha 68.01712
_cell_angle_beta 67.90256
_cell_angle_gamma 44.08032
_cell_volume 830.37236
_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 0.08635 0.17419 0.63889 1.00000
K2 K 0.17419 0.08635 0.10057 1.00000
K3 K 0.61111 0.14943 0.16365 1.00000
K4 K 0.14943 0.61111 0.07581 1.00000
Na1 Na 0.51955 0.51955 0.98045 1.00000
Na2 Na 0.73956 0.73956 0.26044 1.00000
Na3 Na 0.98956 0.98956 0.51044 1.00000
Na4 Na 0.26955 0.26955 0.73045 1.00000
Na5 Na 0.76336 0.26690 0.22404 1.00000
Na6 Na 0.48859 0.99862 0.51952 1.00000
Na7 Na 0.26690 0.76336 0.74570 1.00000
Na8 Na 0.99862 0.48859 0.99327 1.00000
Na9 Na 0.25673 0.73048 0.25138 1.00000
Na10 Na 0.02596 0.50430 0.48664 1.00000
Na11 Na 0.73048 0.25673 0.76141 1.00000
Na12 Na 0.50430 0.02596 0.98310 1.00000
Na13 Na 0.24426 0.24426 0.25574 1.00000
Na14 Na 0.99426 0.99426 0.00574 1.00000
Na15 Na 0.50462 0.50462 0.49538 1.00000
Na16 Na 0.75462 0.75462 0.74538 1.00000
Na17 Na 0.14780 0.65466 0.62599 1.00000
Na18 Na 0.65466 0.14780 0.57154 1.00000
Na19 Na 0.62401 0.67846 0.10220 1.00000
Na20 Na 0.67846 0.62401 0.59534 1.00000
Co1 Co 0.34465 0.41689 0.40435 1.00000
Co2 Co 0.89907 0.83645 0.41685 1.00000
Co3 Co 0.41689 0.34465 0.83411 1.00000
Co4 Co 0.83645 0.89907 0.84764 1.00000
Co5 Co 0.40236 0.83315 0.41355 1.00000
Co6 Co 0.84565 0.41589 0.90535 1.00000
Co7 Co 0.83315 0.40236 0.35093 1.00000
Co8 Co 0.41589 0.84565 0.83311 1.00000
O1 O 0.38508 0.38508 0.61492 1.00000
O2 O 0.87196 0.87196 0.62804 1.00000
O3 O 0.62196 0.62196 0.37804 1.00000
O4 O 0.63508 0.63508 0.86492 1.00000
O5 O 0.12653 0.63284 0.37727 1.00000
O6 O 0.63284 0.12653 0.86335 1.00000
O7 O 0.38665 0.87273 0.61716 1.00000
O8 O 0.87273 0.38665 0.12347 1.00000
O9 O 0.00148 0.88015 0.83991 1.00000
O10 O 0.27042 0.33272 0.97703 1.00000
O11 O 0.88015 0.00148 0.27846 1.00000
O12 O 0.33272 0.27042 0.41982 1.00000
O13 O 0.83018 0.27297 0.91728 1.00000
O14 O 0.41009 0.97154 0.24852 1.00000
O15 O 0.27297 0.83018 0.97958 1.00000
O16 O 0.97154 0.41009 0.36985 1.00000
O17 O 0.99385 0.42527 0.76634 1.00000
O18 O 0.26613 0.79868 0.45600 1.00000
O19 O 0.42527 0.99385 0.81454 1.00000
O20 O 0.79868 0.26613 0.47918 1.00000
O21 O 0.77082 0.79400 0.45132 1.00000
O22 O 0.48366 0.43546 0.25615 1.00000
O23 O 0.79400 0.77082 0.98387 1.00000
O24 O 0.43546 0.48366 0.82473 1.00000
