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K6Na2O

Alexandria ALEX

Alex-ID: agm005659433 · Space group: Immm (#71)

Basic Information

Formula
K6Na2O
Alex-ID
agm005659433
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
886.28
ų
Cell a
8.4781
Å
Cell b
10.1045
Å
Cell c
10.3459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Na2O
K
12.00 · 66.7%
Na
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.4315
eV/atom
Corrected total energy
-36.1854
eV
Raw total energy
-34.7808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
7.4518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1957_spg71

Decomposition

Na2O K

Computed at

2023-07-09 07:02:22.905917

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: agm005659433).

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 agm005659433
data_agm005659433
_cell_length_a     8.47813
_cell_length_b     10.10446
_cell_length_c     10.34594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.45017
_cell_volume       886.27831
_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 0.00321 0.76229 0.00003 1.00000
  K2 K 0.22359 0.49927 0.18134 1.00000
  K3 K 0.27639 0.00072 0.31865 1.00000
  K4 K 0.22361 0.49928 0.81865 1.00000
  K5 K 0.27641 0.00073 0.68134 1.00000
  K6 K 0.49679 0.73771 0.50003 1.00000
  K7 K 0.99679 0.23771 0.99997 1.00000
  K8 K 0.77641 0.50073 0.81866 1.00000
  K9 K 0.72361 0.99928 0.68135 1.00000
  K10 K 0.77639 0.50072 0.18135 1.00000
  K11 K 0.72359 0.99927 0.31866 1.00000
  K12 K 0.50321 0.26229 0.49997 1.00000
  Na1 Na 0.00310 0.31203 0.50001 1.00000
  Na2 Na 0.49690 0.18797 0.00001 1.00000
  Na3 Na 0.50310 0.81203 0.99999 1.00000
  Na4 Na 0.99690 0.68797 0.49999 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
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