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KLi3

Alexandria ALEX

Alex-ID: agm005488748 · Space group: Pm-3n (#223)

Basic Information

Formula
KLi3
Alex-ID
agm005488748
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
255.76
ų
Cell a
6.3476
Å
Cell b
6.3476
Å
Cell c
6.3476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
0.1914
eV/atom
Corrected total energy
-12.1561
eV
Raw total energy
-12.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Li K

Computed at

2023-03-19 00:46:58.100774

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: agm005488748).

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 agm005488748
data_agm005488748
_cell_length_a     6.34764
_cell_length_b     6.34764
_cell_length_c     6.34764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.76296
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.75000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.75000 0.50000 1.00000
  Li4 Li 0.00000 0.25000 0.50000 1.00000
  Li5 Li 0.50000 0.00000 0.25000 1.00000
  Li6 Li 0.50000 0.00000 0.75000 1.00000
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