Navigation

HEAS Data Platform · Materials Science Database

CaGa2Co3

Alexandria ALEX

Alex-ID: agm031845502 · Space group: Cmmm (#65)

Basic Information

Formula
CaGa2Co3
Alex-ID
agm031845502
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
91.54
ų
Cell a
5.0950
Å
Cell b
5.0950
Å
Cell c
3.9570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGa2Co3
Ca
1.00 · 16.7%
Ga
2.00 · 33.3%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.1776
eV/atom
Corrected total energy
-30.4974
eV
Raw total energy
-30.4974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
7.8978
Total magnetisation
2.9369
μB

Additional Information

Prototype ID

AB2C3_517_spg6

Decomposition

Ca3(GaCo)4 CaGa3Co2 Co

Computed at

2024-09-13 13:36:23.029657

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: agm031845502).

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 agm031845502
data_agm031845502
_cell_length_a     5.09499
_cell_length_b     5.09499
_cell_length_c     3.95700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.97543
_cell_volume       91.54389
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.65449 0.34551 0.00000 1.00000
  Co2 Co 0.34551 0.65449 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
Get direct link