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Ce4AlGa

Alexandria ALEX

Alex-ID: agm003741925 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce4AlGa
Alex-ID
agm003741925
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
286.28
ų
Cell a
5.6826
Å
Cell b
6.4878
Å
Cell c
9.2022
Å
α angle
90.00
°
β angle
122.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4AlGa
Ce
8.00 · 66.7%
Al
2.00 · 16.7%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-63.5745
eV
Raw total energy
-63.5745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
28.5635
Total magnetisation
1.4704
μB

Additional Information

Prototype ID

ABC4_1186_spg11

Decomposition

Ce2Ga CeAl2 Ce

Computed at

2022-04-18 07:09:27.470089

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: agm003741925).

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 agm003741925
data_agm003741925
_cell_length_a     5.68263
_cell_length_b     6.48775
_cell_length_c     9.20217
_cell_angle_alpha  90.00000
_cell_angle_beta   122.45344
_cell_angle_gamma  90.00000
_cell_volume       286.27802
_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 0.48649 0.98222 0.65096 1.00000
  Ce2 Ce 0.51351 0.48222 0.34904 1.00000
  Ce3 Ce 0.51351 0.01778 0.34904 1.00000
  Ce4 Ce 0.48649 0.51778 0.65096 1.00000
  Ce5 Ce 0.01805 0.25000 0.69899 1.00000
  Ce6 Ce 0.98195 0.75000 0.30101 1.00000
  Ce7 Ce 0.99203 0.25000 0.00080 1.00000
  Ce8 Ce 0.00797 0.75000 0.99920 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.99497 0.75000 0.65748 1.00000
  Ga2 Ga 0.00503 0.25000 0.34252 1.00000
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