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HEAS Data Platform · Materials Science Database

Ce4AlGa3

Alexandria ALEX

Alex-ID: agm005990694 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ce4AlGa3
Alex-ID
agm005990694
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
190.32
ų
Cell a
3.0951
Å
Cell b
5.5456
Å
Cell c
11.0885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4AlGa3
Ga
3.00 · 37.5%
Al
1.00 · 12.5%
Ce
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.3896
eV/atom
Corrected total energy
-39.6858
eV
Raw total energy
-39.6858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
17.0997
Total magnetisation
4.0660
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

CeAl2 Ce2Ga CeGa

Computed at

2023-09-14 06:23:33.700480

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: agm005990694).

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 agm005990694
data_agm005990694
_cell_length_a     3.09510
_cell_length_b     5.54556
_cell_length_c     11.08854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.32478
_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
  Ga1 Ga 0.50000 0.00000 0.24956 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.75044 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.74696 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.25304 1.00000
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