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CeAl3GaPd

Alexandria ALEX

Alex-ID: agm005045962 · Space group: Cmcm (#63)

Basic Information

Formula
CeAl3GaPd
Alex-ID
agm005045962
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
232.62
ų
Cell a
5.6302
Å
Cell b
5.8093
Å
Cell c
7.6823
Å
α angle
112.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl3GaPd
Ce
2.00 · 16.7%
Al
6.00 · 50.0%
Ga
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2556
eV/atom
Formation energy
-0.3801
eV/atom
Corrected total energy
-55.3463
eV
Raw total energy
-55.3463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.1145
Total magnetisation
1.5338
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Ce4(Al8Pd3)3 Ce2Al6Pd CeGa3 CeGa2

Computed at

2022-07-05 10:21:27.648415

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: agm005045962).

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 agm005045962
data_agm005045962
_cell_length_a     5.63024
_cell_length_b     5.80934
_cell_length_c     7.68229
_cell_angle_alpha  112.21602
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.61860
_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 0.75000 0.30432 0.60864 1.00000
  Ce2 Ce 0.25000 0.69568 0.39136 1.00000
  Al1 Al 0.25000 0.12982 0.25963 1.00000
  Al2 Al 0.00000 0.27538 1.00000 1.00000
  Al3 Al 0.50000 0.72462 0.00000 1.00000
  Al4 Al 0.50000 0.27538 1.00000 1.00000
  Al5 Al 0.00000 0.72462 0.00000 1.00000
  Al6 Al 0.75000 0.87018 0.74037 1.00000
  Ga1 Ga 0.25000 0.35356 0.70711 1.00000
  Ga2 Ga 0.75000 0.64644 0.29289 1.00000
  Pd1 Pd 0.25000 0.89661 0.79321 1.00000
  Pd2 Pd 0.75000 0.10339 0.20679 1.00000
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