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Ce3Ga5Pd

Alexandria ALEX

Alex-ID: agm003565633 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ce3Ga5Pd
Alex-ID
agm003565633
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
384.00
ų
Cell a
5.9236
Å
Cell b
8.6519
Å
Cell c
8.6519
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ga5Pd
Ce
6.00 · 33.3%
Ga
10.00 · 55.6%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-0.5118
eV/atom
Corrected total energy
-85.4952
eV
Raw total energy
-85.4952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
31.9241
Total magnetisation
3.0880
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

CeGaPd CeGa2

Computed at

2022-03-24 21:26:57.767876

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: agm003565633).

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 agm003565633
data_agm003565633
_cell_length_a     5.92361
_cell_length_b     8.65187
_cell_length_c     8.65187
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.00483
_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 0.38848 0.00000 1.00000
  Ce2 Ce 0.75000 0.61152 0.61152 1.00000
  Ce3 Ce 0.75000 0.00000 0.38848 1.00000
  Ce4 Ce 0.25000 0.61152 0.00000 1.00000
  Ce5 Ce 0.25000 0.38848 0.38848 1.00000
  Ce6 Ce 0.25000 0.00000 0.61152 1.00000
  Ga1 Ga 0.00000 0.33333 0.66667 1.00000
  Ga2 Ga 0.50000 0.66667 0.33333 1.00000
  Ga3 Ga 0.00000 0.66667 0.33333 1.00000
  Ga4 Ga 0.50000 0.33333 0.66667 1.00000
  Ga5 Ga 0.75000 0.74272 0.00000 1.00000
  Ga6 Ga 0.75000 0.25728 0.25728 1.00000
  Ga7 Ga 0.75000 0.00000 0.74272 1.00000
  Ga8 Ga 0.25000 0.25728 0.00000 1.00000
  Ga9 Ga 0.25000 0.74272 0.74272 1.00000
  Ga10 Ga 0.25000 0.00000 0.25728 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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