Navigation

HEAS Data Platform · Materials Science Database

Ce3Al8Pd3

Alexandria ALEX

Alex-ID: agm003376799 · Space group: Immm (#71)

Basic Information

Formula
Ce3Al8Pd3
Alex-ID
agm003376799
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
271.18
ų
Cell a
4.4048
Å
Cell b
8.2600
Å
Cell c
8.2600
Å
α angle
73.05
°
β angle
74.54
°
γ angle
74.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Al8Pd3
Ce
3.00 · 21.4%
Al
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.6205
eV/atom
Corrected total energy
-72.0308
eV
Raw total energy
-72.0308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
18.0974
Total magnetisation
1.8029
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Ce3Al7Pd2 CeAl3Pd2 Ce2Al6Pd

Computed at

2022-02-08 23:35:17.562059

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: agm003376799).

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 agm003376799
data_agm003376799
_cell_length_a     4.40475
_cell_length_b     8.25999
_cell_length_c     8.25999
_cell_angle_alpha  73.04682
_cell_angle_beta   74.53606
_cell_angle_gamma  74.53606
_cell_volume       271.18084
_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 0.80627 0.19373 0.19373 1.00000
  Ce3 Ce 0.19373 0.80627 0.80627 1.00000
  Al1 Al 0.62298 0.09201 0.66203 1.00000
  Al2 Al 0.37702 0.90799 0.33797 1.00000
  Al3 Al 0.62298 0.66203 0.09201 1.00000
  Al4 Al 0.37702 0.33797 0.90799 1.00000
  Al5 Al 0.83772 0.79832 0.52625 1.00000
  Al6 Al 0.16228 0.20168 0.47375 1.00000
  Al7 Al 0.83772 0.52625 0.79832 1.00000
  Al8 Al 0.16228 0.47375 0.20168 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.79244 0.20756 1.00000
  Pd3 Pd 0.00000 0.20756 0.79244 1.00000
Get direct link