Navigation

HEAS Data Platform · Materials Science Database

Ce5Al4

Alexandria ALEX

Alex-ID: agm007818751 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Al4
Alex-ID
agm007818751
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.86
ų
Cell a
5.8253
Å
Cell b
5.8253
Å
Cell c
9.4128
Å
α angle
64.18
°
β angle
64.18
°
γ angle
51.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Al4
Ce
5.00 · 55.6%
Al
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-46.9059
eV
Raw total energy
-46.9059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
21.6472
Total magnetisation
3.5321
μB

Additional Information

Prototype ID

A4B5_469_spg12

Decomposition

CeAl2 Ce

Computed at

2024-03-10 02:35:30.210266

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: agm007818751).

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 agm007818751
data_agm007818751
_cell_length_a     5.82532
_cell_length_b     5.82532
_cell_length_c     9.41281
_cell_angle_alpha  64.17862
_cell_angle_beta   64.17862
_cell_angle_gamma  51.15891
_cell_volume       217.86014
_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 0.67892 0.67892 0.43295 1.00000
  Ce2 Ce 0.32108 0.32108 0.56705 1.00000
  Ce3 Ce 0.64834 0.64834 0.14867 1.00000
  Ce4 Ce 0.35166 0.35166 0.85133 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.31436 0.31436 0.20890 1.00000
  Al2 Al 0.68564 0.68564 0.79110 1.00000
  Al3 Al 0.01769 0.01769 0.35111 1.00000
  Al4 Al 0.98231 0.98231 0.64889 1.00000
Get direct link