Navigation

HEAS Data Platform · Materials Science Database

Li2Ce(GaCo)2

Alexandria ALEX

Alex-ID: agm018528876 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ce(GaCo)2
Alex-ID
agm018528876
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.50
ų
Cell a
4.3056
Å
Cell b
4.9794
Å
Cell c
6.5404
Å
α angle
81.99
°
β angle
109.20
°
γ angle
115.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce(GaCo)2
Li
2.00 · 28.6%
Ce
1.00 · 14.3%
Ga
2.00 · 28.6%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.3502
eV/atom
Corrected total energy
-32.5190
eV
Raw total energy
-32.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0634
eV
DOS at Fermi level
4.0993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

Li2Ga CeGaCo Co

Computed at

2024-12-31 10:12:43

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: agm018528876).

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 agm018528876
data_agm018528876
_cell_length_a     4.30564
_cell_length_b     4.97940
_cell_length_c     6.54035
_cell_angle_alpha  81.98996
_cell_angle_beta   109.20106
_cell_angle_gamma  115.52338
_cell_volume       119.49802
_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 0.70386 0.35643 0.30153 1.00000
  Li2 Li 0.45116 0.78177 0.37102 1.00000
  Ce1 Ce 0.07680 0.56914 0.83631 1.00000
  Ga1 Ga 0.22038 0.15293 0.53818 1.00000
  Ga2 Ga 0.93473 0.98545 0.13441 1.00000
  Co1 Co 0.36271 0.03663 0.93927 1.00000
  Co2 Co 0.79235 0.10167 0.73329 1.00000
Get direct link