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KNa6O8

Alexandria ALEX

Alex-ID: agm072495451 · Space group: P-1 (#2)

Basic Information

Formula
KNa6O8
Alex-ID
agm072495451
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
217.62
ų
Cell a
4.3807
Å
Cell b
6.1422
Å
Cell c
8.1596
Å
α angle
91.42
°
β angle
95.27
°
γ angle
95.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa6O8
K
1.00 · 6.7%
Na
6.00 · 40.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.3616
eV/atom
Corrected total energy
-69.1057
eV
Raw total energy
-63.4874
eV

Electronic Structure

Indirect band gap
0.0427
eV
Direct band gap
0.0997
eV
DOS at Fermi level
6.4518
Total magnetisation
1.1306
μB

Additional Information

Prototype ID

AB6C8_1371_spg2

Decomposition

K2O3 Na3O4 Na2O

Computed at

2024-12-04 07:17:24

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: agm072495451).

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 agm072495451
data_agm072495451
_cell_length_a     4.38072
_cell_length_b     6.14224
_cell_length_c     8.15961
_cell_angle_alpha  91.41784
_cell_angle_beta   95.26650
_cell_angle_gamma  95.15013
_cell_volume       217.62413
_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 0.00002 0.99993 0.99992 1.00000
  Na1 Na 0.35956 0.93419 0.65888 1.00000
  Na2 Na 0.78925 0.60443 0.40557 1.00000
  Na3 Na 0.72347 0.43806 0.85937 1.00000
  Na4 Na 0.64062 0.06586 0.34091 1.00000
  Na5 Na 0.21073 0.39560 0.59445 1.00000
  Na6 Na 0.27641 0.56181 0.14066 1.00000
  O1 O 0.46187 0.75689 0.91391 1.00000
  O2 O 0.53809 0.24308 0.08605 1.00000
  O3 O 0.69147 0.29621 0.57535 1.00000
  O4 O 0.22600 0.59473 0.84094 1.00000
  O5 O 0.14496 0.86920 0.31854 1.00000
  O6 O 0.30856 0.70370 0.42463 1.00000
  O7 O 0.77391 0.40527 0.15906 1.00000
  O8 O 0.85509 0.13101 0.68177 1.00000
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