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KNaLi

Alexandria ALEX

Alex-ID: agm005659178 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
KNaLi
Alex-ID
agm005659178
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
271.89
ų
Cell a
5.1748
Å
Cell b
5.1647
Å
Cell c
11.7535
Å
α angle
90.10
°
β angle
89.98
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaLi
K
2.00 · 33.3%
Na
2.00 · 33.3%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
0.0943
eV/atom
Corrected total energy
-8.1046
eV
Raw total energy
-8.1046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
3.3740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2029_spg8

Decomposition

K KNa2 Li

Computed at

2023-06-17 21:44:06.550405

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: agm005659178).

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 agm005659178
data_agm005659178
_cell_length_a     5.17476
_cell_length_b     5.16467
_cell_length_c     11.75348
_cell_angle_alpha  90.09975
_cell_angle_beta   89.97748
_cell_angle_gamma  59.94728
_cell_volume       271.89316
_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 0.62890 0.97849 0.13829 1.00000
  K2 K 0.96150 0.31277 0.44337 1.00000
  Na1 Na 0.29591 0.64469 0.65124 1.00000
  Na2 Na 0.29545 0.64553 0.93020 1.00000
  Li1 Li 0.62874 0.97839 0.77338 1.00000
  Li2 Li 0.96198 0.31180 0.80822 1.00000
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