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KLi3

Alexandria ALEX

Alex-ID: agm010136788 · Space group: P6_3/mmc (#194)

Basic Information

Formula
KLi3
Alex-ID
agm010136788
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
517.27
ų
Cell a
7.3813
Å
Cell b
7.3813
Å
Cell c
10.8886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi3
K
4.00 · 25.0%
Li
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
0.1687
eV/atom
Corrected total energy
-24.6753
eV
Raw total energy
-24.6753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
9.2051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4982_spg194

Decomposition

Li K

Computed at

2025-04-06 13:36:51

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: agm010136788).

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 agm010136788
data_agm010136788
_cell_length_a     7.38133
_cell_length_b     7.38133
_cell_length_c     10.88859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.31655
_cell_volume       517.27411
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.16965 0.83035 0.75000 1.00000
  K4 K 0.83035 0.16965 0.25000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.00000 0.50000 1.00000
  Li5 Li 0.50000 0.00000 0.00000 1.00000
  Li6 Li 0.00000 0.50000 0.00000 1.00000
  Li7 Li 0.70195 0.29805 0.75000 1.00000
  Li8 Li 0.29805 0.70195 0.25000 1.00000
  Li9 Li 0.70481 0.90126 0.75000 1.00000
  Li10 Li 0.09874 0.29519 0.75000 1.00000
  Li11 Li 0.90126 0.70481 0.25000 1.00000
  Li12 Li 0.29519 0.09874 0.25000 1.00000
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