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KNa10Li3

Alexandria ALEX

Alex-ID: agm005836751 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
KNa10Li3
Alex-ID
agm005836751
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,068.24
ų
Cell a
11.4744
Å
Cell b
11.4743
Å
Cell c
11.4743
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa10Li3
K
2.00 · 7.1%
Na
20.00 · 71.4%
Li
6.00 · 21.4%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
0.0989
eV/atom
Corrected total energy
-37.2980
eV
Raw total energy
-37.2980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

KNa2 Na Li

Computed at

2023-07-19 09:45:49.275992

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: agm005836751).

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 agm005836751
data_agm005836751
_cell_length_a     11.47437
_cell_length_b     11.47435
_cell_length_c     11.47435
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00005
_cell_angle_gamma  60.00005
_cell_volume       1068.24295
_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 0.25000 0.25000 0.25000 1.00000
  K2 K 0.75000 0.75000 0.75000 1.00000
  Na1 Na 0.00000 0.00000 0.34108 1.00000
  Na2 Na 1.00000 0.34108 1.00000 1.00000
  Na3 Na 0.34108 1.00000 1.00000 1.00000
  Na4 Na 0.65892 0.34108 0.00000 1.00000
  Na5 Na 0.38258 0.38258 0.38258 1.00000
  Na6 Na 0.14775 0.61742 0.61742 1.00000
  Na7 Na 0.38258 0.85225 0.38258 1.00000
  Na8 Na 0.65892 0.00000 0.34108 1.00000
  Na9 Na 0.38258 0.38258 0.85225 1.00000
  Na10 Na 0.85225 0.38258 0.38258 1.00000
  Na11 Na 0.61742 0.61742 0.14775 1.00000
  Na12 Na 0.00000 0.00000 0.65892 1.00000
  Na13 Na 0.34108 0.65892 1.00000 1.00000
  Na14 Na 0.00000 0.65892 0.34108 1.00000
  Na15 Na 1.00000 0.34108 0.65892 1.00000
  Na16 Na 0.65892 0.00000 0.00000 1.00000
  Na17 Na 0.61742 0.61742 0.61742 1.00000
  Na18 Na 0.00000 0.65892 0.00000 1.00000
  Na19 Na 0.61742 0.14775 0.61742 1.00000
  Na20 Na 0.34108 1.00000 0.65892 1.00000
  Li1 Li 0.72535 0.72535 0.27465 1.00000
  Li2 Li 0.72535 0.27465 0.72535 1.00000
  Li3 Li 0.27465 0.72535 0.72535 1.00000
  Li4 Li 0.27465 0.27465 0.72535 1.00000
  Li5 Li 0.72535 0.27465 0.27465 1.00000
  Li6 Li 0.27465 0.72535 0.27465 1.00000
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