Navigation

HEAS Data Platform · Materials Science Database

Li3(CaGa)2

Alexandria ALEX

Alex-ID: agm005556331 · Space group: C2/m (#12)

Basic Information

Formula
Li3(CaGa)2
Alex-ID
agm005556331
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.54
ų
Cell a
4.7956
Å
Cell b
5.6418
Å
Cell c
6.9453
Å
α angle
74.53
°
β angle
90.00
°
γ angle
115.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(CaGa)2
Li
3.00 · 42.9%
Ca
2.00 · 28.6%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.2496
eV/atom
Corrected total energy
-17.5513
eV
Raw total energy
-17.5512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

Li5Ga2 LiCaGa LiCa2Ga

Computed at

2023-06-09 07:53:07.516887

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: agm005556331).

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 agm005556331
data_agm005556331
_cell_length_a     4.79562
_cell_length_b     5.64178
_cell_length_c     6.94527
_cell_angle_alpha  74.52990
_cell_angle_beta   90.00000
_cell_angle_gamma  115.15123
_cell_volume       162.54158
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.32622 0.65243 0.28806 1.00000
  Li3 Li 0.67378 0.34757 0.71194 1.00000
  Ca1 Ca 0.36080 0.72159 0.74393 1.00000
  Ca2 Ca 0.63920 0.27841 0.25607 1.00000
  Ga1 Ga 0.08529 0.17058 0.60239 1.00000
  Ga2 Ga 0.91471 0.82942 0.39761 1.00000
Get direct link