Navigation

HEAS Data Platform · Materials Science Database

Ce3Ga8Pd3

Alexandria ALEX

Alex-ID: agm003376511 · Space group: Immm (#71)

Basic Information

Formula
Ce3Ga8Pd3
Alex-ID
agm003376511
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
266.19
ų
Cell a
4.3535
Å
Cell b
8.2632
Å
Cell c
8.2632
Å
α angle
71.17
°
β angle
74.73
°
γ angle
74.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ga8Pd3
Ce
3.00 · 21.4%
Ga
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.6614
eV/atom
Corrected total energy
-66.8739
eV
Raw total energy
-66.8739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
18.5742
Total magnetisation
1.8163
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

CeGa3Pd CeGa2Pd

Computed at

2022-02-09 00:14:46.292860

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: agm003376511).

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 agm003376511
data_agm003376511
_cell_length_a     4.35353
_cell_length_b     8.26323
_cell_length_c     8.26323
_cell_angle_alpha  71.17225
_cell_angle_beta   74.72643
_cell_angle_gamma  74.72643
_cell_volume       266.18786
_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 0.81054 0.18946 0.18946 1.00000
  Ce3 Ce 0.18946 0.81054 0.81054 1.00000
  Ga1 Ga 0.63026 0.08738 0.65211 1.00000
  Ga2 Ga 0.36974 0.91262 0.34789 1.00000
  Ga3 Ga 0.63026 0.65211 0.08738 1.00000
  Ga4 Ga 0.36974 0.34789 0.91262 1.00000
  Ga5 Ga 0.83589 0.79643 0.53180 1.00000
  Ga6 Ga 0.16411 0.20357 0.46820 1.00000
  Ga7 Ga 0.83589 0.53180 0.79643 1.00000
  Ga8 Ga 0.16411 0.46820 0.20357 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.78999 0.21001 1.00000
  Pd3 Pd 0.00000 0.21001 0.78999 1.00000
Get direct link