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Ce3GaCo3

Alexandria ALEX

Alex-ID: agm005986136 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3GaCo3
Alex-ID
agm005986136
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.87
ų
Cell a
4.3486
Å
Cell b
4.8406
Å
Cell c
13.9242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3GaCo3
Ce
6.00 · 42.9%
Ga
2.00 · 14.3%
Co
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.3323
eV/atom
Corrected total energy
-89.0572
eV
Raw total energy
-89.0572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.0938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_621_spg63

Decomposition

CeGaCo CeCo

Computed at

2023-08-04 21:32:53.632312

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: agm005986136).

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 agm005986136
data_agm005986136
_cell_length_a     4.34859
_cell_length_b     4.84057
_cell_length_c     13.92416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.69124
_cell_volume       261.86628
_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
  Ce1 Ce 0.20200 0.40400 0.89124 1.00000
  Ce2 Ce 0.79800 0.59600 0.10876 1.00000
  Ce3 Ce 0.20200 0.40400 0.60876 1.00000
  Ce4 Ce 0.79800 0.59600 0.39124 1.00000
  Ce5 Ce 0.49505 0.99011 0.75000 1.00000
  Ce6 Ce 0.50495 0.00989 0.25000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.93894 0.87789 0.91199 1.00000
  Co2 Co 0.06106 0.12211 0.08801 1.00000
  Co3 Co 0.93894 0.87789 0.58801 1.00000
  Co4 Co 0.06106 0.12211 0.41199 1.00000
  Co5 Co 0.75988 0.51976 0.75000 1.00000
  Co6 Co 0.24012 0.48024 0.25000 1.00000
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