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KLi2(GaGe)2

Alexandria ALEX

Alex-ID: agm024303567 · Space group: R-3m (#166)

Basic Information

Formula
KLi2(GaGe)2
Alex-ID
agm024303567
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.37
ų
Cell a
9.6013
Å
Cell b
9.6013
Å
Cell c
9.6013
Å
α angle
26.05
°
β angle
26.05
°
γ angle
26.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2(GaGe)2
K
1.00 · 14.3%
Li
2.00 · 28.6%
Ga
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-22.1352
eV
Raw total energy
-22.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_137_spg12

Decomposition

LiGaGe LiGa KGaGe K3LiGe4

Computed at

2024-11-15 05:12:02.604676

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: agm024303567).

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 agm024303567
data_agm024303567
_cell_length_a     9.60131
_cell_length_b     9.60131
_cell_length_c     9.60131
_cell_angle_alpha  26.04964
_cell_angle_beta   26.04964
_cell_angle_gamma  26.04964
_cell_volume       150.36923
_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
  Li1 Li 0.14587 0.14587 0.14587 1.00000
  Li2 Li 0.85413 0.85413 0.85413 1.00000
  Ga1 Ga 0.55281 0.55281 0.55281 1.00000
  Ga2 Ga 0.44719 0.44719 0.44719 1.00000
  Ge1 Ge 0.75498 0.75498 0.75498 1.00000
  Ge2 Ge 0.24502 0.24502 0.24502 1.00000
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