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LiCa2Ga5Ru2

Alexandria ALEX

Alex-ID: agm005134413 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiCa2Ga5Ru2
Alex-ID
agm005134413
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
360.50
ų
Cell a
3.2439
Å
Cell b
10.5418
Å
Cell c
10.5418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2Ga5Ru2
Li
2.00 · 10.0%
Ca
4.00 · 20.0%
Ga
10.00 · 50.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.3229
eV/atom
Corrected total energy
-85.6895
eV
Raw total energy
-85.6895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
12.8338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ca2Ga3Ru LiGa2Ru

Computed at

2022-07-24 15:03:54.018637

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: agm005134413).

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 agm005134413
data_agm005134413
_cell_length_a     3.24393
_cell_length_b     10.54185
_cell_length_c     10.54185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.49934
_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 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.68228 0.18228 1.00000
  Ca2 Ca 0.00000 0.31772 0.81772 1.00000
  Ca3 Ca 0.00000 0.18228 0.31772 1.00000
  Ca4 Ca 0.00000 0.81772 0.68228 1.00000
  Ga1 Ga 0.50000 0.19199 0.05373 1.00000
  Ga2 Ga 0.50000 0.80801 0.94627 1.00000
  Ga3 Ga 0.50000 0.05373 0.80801 1.00000
  Ga4 Ga 0.50000 0.69199 0.44627 1.00000
  Ga5 Ga 0.50000 0.94627 0.19199 1.00000
  Ga6 Ga 0.50000 0.30801 0.55373 1.00000
  Ga7 Ga 0.50000 0.55373 0.69199 1.00000
  Ga8 Ga 0.50000 0.44627 0.30801 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.12773 0.62773 1.00000
  Ru2 Ru 0.00000 0.87227 0.37227 1.00000
  Ru3 Ru 0.00000 0.62773 0.87227 1.00000
  Ru4 Ru 0.00000 0.37227 0.12773 1.00000
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