Navigation

HEAS Data Platform · Materials Science Database

CeYGa4

Alexandria ALEX

Alex-ID: agm015236232 · Space group: Immm (#71)

Basic Information

Formula
CeYGa4
Alex-ID
agm015236232
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.87
ų
Cell a
5.9355
Å
Cell b
5.9355
Å
Cell c
5.9355
Å
α angle
137.92
°
β angle
103.40
°
γ angle
91.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeYGa4
Ce
1.00 · 16.7%
Y
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.6231
eV/atom
Corrected total energy
-28.2526
eV
Raw total energy
-28.2526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.9181
Total magnetisation
0.6086
μB

Additional Information

Prototype ID

ABC4_686_spg2

Decomposition

CeYGa4

Computed at

2025-04-13 22:07:41

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: agm015236232).

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 agm015236232
data_agm015236232
_cell_length_a     5.93553
_cell_length_b     5.93553
_cell_length_c     5.93553
_cell_angle_alpha  137.92478
_cell_angle_beta   103.39905
_cell_angle_gamma  91.49000
_cell_volume       129.87170
_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 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.42341 0.25630 0.16711 1.00000
  Ga2 Ga 0.08920 0.25630 0.83289 1.00000
  Ga3 Ga 0.57659 0.74370 0.83289 1.00000
  Ga4 Ga 0.91080 0.74370 0.16711 1.00000
Get direct link