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K6NaO8

Alexandria ALEX

Alex-ID: agm072390935 · Space group: P1 (#1)

Basic Information

Formula
K6NaO8
Alex-ID
agm072390935
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.44
ų
Cell a
6.7907
Å
Cell b
7.3202
Å
Cell c
7.5366
Å
α angle
112.59
°
β angle
115.04
°
γ angle
92.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6NaO8
K
6.00 · 40.0%
Na
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.3465
eV/atom
Corrected total energy
-67.7959
eV
Raw total energy
-62.1776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
11.9716
Total magnetisation
1.1726
μB

Additional Information

Prototype ID

AB6C8_1116_spg1

Decomposition

K5O6 K2O3 Na2O

Computed at

2024-10-07 01:53:01.538186

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: agm072390935).

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 agm072390935
data_agm072390935
_cell_length_a     6.79066
_cell_length_b     7.32019
_cell_length_c     7.53659
_cell_angle_alpha  112.58735
_cell_angle_beta   115.04115
_cell_angle_gamma  92.05732
_cell_volume       304.43749
_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 0.85738 0.78963 0.56846 1.00000
  K2 K 0.48291 0.62870 0.96591 1.00000
  K3 K 0.89205 0.31418 0.73028 1.00000
  K4 K 0.33638 0.03922 0.61704 1.00000
  K5 K 0.79537 0.13639 0.22153 1.00000
  K6 K 0.20090 0.47735 0.27838 1.00000
  Na1 Na 0.17300 0.91237 0.11402 1.00000
  O1 O 0.07655 0.50851 0.58138 1.00000
  O2 O 0.18910 0.33892 0.57246 1.00000
  O3 O 0.16826 0.11858 0.92540 1.00000
  O4 O 0.44476 0.78495 0.32971 1.00000
  O5 O 0.89323 0.63994 0.02353 1.00000
  O6 O 0.93874 0.79411 0.23519 1.00000
  O7 O 0.96620 0.10350 0.95870 1.00000
  O8 O 0.55604 0.98307 0.36378 1.00000
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