Navigation

HEAS Data Platform · Materials Science Database

KLi3

Alexandria ALEX

Alex-ID: agm005493390 · Space group: Cmcm (#63)

Basic Information

Formula
KLi3
Alex-ID
agm005493390
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
259.89
ų
Cell a
6.7300
Å
Cell b
6.7300
Å
Cell c
5.7884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi3
K
2.00 · 25.0%
Li
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
0.2140
eV/atom
Corrected total energy
-11.9752
eV
Raw total energy
-11.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1282
eV
DOS at Fermi level
4.3880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_156_spg166

Decomposition

Li K

Computed at

2023-03-19 00:55:32.535940

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: agm005493390).

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 agm005493390
data_agm005493390
_cell_length_a     6.73004
_cell_length_b     6.73004
_cell_length_c     5.78837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.57308
_cell_volume       259.88869
_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 0.41707 0.58293 0.25000 1.00000
  K2 K 0.58293 0.41707 0.75000 1.00000
  Li1 Li 0.92892 0.07108 0.75000 1.00000
  Li2 Li 0.07108 0.92892 0.25000 1.00000
  Li3 Li 0.05206 0.62322 0.75000 1.00000
  Li4 Li 0.94794 0.37678 0.25000 1.00000
  Li5 Li 0.37678 0.94794 0.75000 1.00000
  Li6 Li 0.62322 0.05206 0.25000 1.00000
Get direct link