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KLi

Alexandria ALEX

Alex-ID: agm005463944 · Space group: Cm (#8)

Basic Information

Formula
KLi
Alex-ID
agm005463944
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
268.92
ų
Cell a
7.4756
Å
Cell b
7.4756
Å
Cell c
8.7402
Å
α angle
72.37
°
β angle
72.37
°
γ angle
35.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi
K
3.00 · 50.0%
Li
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
0.1306
eV/atom
Corrected total energy
-8.2647
eV
Raw total energy
-8.2647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0916
eV
DOS at Fermi level
3.5550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Li K

Computed at

2023-03-21 10:34:14.040400

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: agm005463944).

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 agm005463944
data_agm005463944
_cell_length_a     7.47556
_cell_length_b     7.47556
_cell_length_c     8.74016
_cell_angle_alpha  72.36656
_cell_angle_beta   72.36656
_cell_angle_gamma  35.50224
_cell_volume       268.92076
_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 0.93475 0.93475 0.06986 1.00000
  K2 K 0.64222 0.64222 0.69756 1.00000
  K3 K 0.64205 0.64205 0.23796 1.00000
  Li1 Li 0.34762 0.34762 0.44144 1.00000
  Li2 Li 0.93691 0.93691 0.57962 1.00000
  Li3 Li 0.32979 0.32979 0.80688 1.00000
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