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Ce3Y5Ga

Alexandria ALEX

Alex-ID: agm072168705 · Space group: Cm (#8)

Basic Information

Formula
Ce3Y5Ga
Alex-ID
agm072168705
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
264.62
ų
Cell a
6.6052
Å
Cell b
6.6052
Å
Cell c
8.5886
Å
α angle
76.99
°
β angle
76.99
°
γ angle
46.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y5Ga
Ce
3.00 · 33.3%
Y
5.00 · 55.6%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.0311
eV/atom
Corrected total energy
-53.4264
eV
Raw total energy
-53.4264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
19.6302
Total magnetisation
1.8629
μB

Additional Information

Prototype ID

AB3C5_1270_spg8

Decomposition

Y3Ga2 Ce Y

Computed at

2024-09-24 09:46:24.069658

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: agm072168705).

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 agm072168705
data_agm072168705
_cell_length_a     6.60523
_cell_length_b     6.60523
_cell_length_c     8.58862
_cell_angle_alpha  76.99024
_cell_angle_beta   76.99024
_cell_angle_gamma  46.75477
_cell_volume       264.61624
_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 0.67725 0.67725 0.50111 1.00000
  Ce2 Ce 0.79889 0.79889 0.71668 1.00000
  Ce3 Ce 0.31068 0.31068 0.42751 1.00000
  Y1 Y 0.01567 0.01567 0.40637 1.00000
  Y2 Y 0.57193 0.57193 0.10623 1.00000
  Y3 Y 0.41840 0.41840 0.81628 1.00000
  Y4 Y 0.86063 0.86063 0.11347 1.00000
  Y5 Y 0.11002 0.11002 0.80507 1.00000
  Ga1 Ga 0.21458 0.21458 0.10729 1.00000
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