Navigation

HEAS Data Platform · Materials Science Database

Ce3Al3Ga8

Alexandria ALEX

Alex-ID: agm003376569 · Space group: Immm (#71)

Basic Information

Formula
Ce3Al3Ga8
Alex-ID
agm003376569
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
275.51
ų
Cell a
4.2664
Å
Cell b
8.4407
Å
Cell c
8.4407
Å
α angle
72.67
°
β angle
75.36
°
γ angle
75.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Al3Ga8
Ce
3.00 · 21.4%
Al
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.4461
eV/atom
Corrected total energy
-59.5180
eV
Raw total energy
-59.5180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
18.2321
Total magnetisation
2.3237
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Ce(AlGa)2 Al19Ga CeGa3

Computed at

2022-02-08 23:32:56.452377

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: agm003376569).

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 agm003376569
data_agm003376569
_cell_length_a     4.26642
_cell_length_b     8.44066
_cell_length_c     8.44066
_cell_angle_alpha  72.66834
_cell_angle_beta   75.36086
_cell_angle_gamma  75.36086
_cell_volume       275.50982
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.81555 0.18445 0.18445 1.00000
  Ce3 Ce 0.18445 0.81555 0.81555 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.78878 0.21122 1.00000
  Al3 Al 0.00000 0.21122 0.78878 1.00000
  Ga1 Ga 0.63964 0.08322 0.63750 1.00000
  Ga2 Ga 0.36036 0.91678 0.36250 1.00000
  Ga3 Ga 0.63964 0.63750 0.08322 1.00000
  Ga4 Ga 0.36036 0.36250 0.91678 1.00000
  Ga5 Ga 0.83739 0.79189 0.53332 1.00000
  Ga6 Ga 0.16261 0.20811 0.46668 1.00000
  Ga7 Ga 0.83739 0.53332 0.79189 1.00000
  Ga8 Ga 0.16261 0.46668 0.20811 1.00000
Get direct link