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Ce2Pd3Pt

Alexandria ALEX

Alex-ID: agm039355342 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Pd3Pt
Alex-ID
agm039355342
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.17
ų
Cell a
5.5148
Å
Cell b
5.5148
Å
Cell c
5.5148
Å
α angle
59.47
°
β angle
59.47
°
γ angle
59.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pd3Pt
Ce
2.00 · 33.3%
Pd
3.00 · 50.0%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.7735
eV/atom
Corrected total energy
-38.1753
eV
Raw total energy
-38.1753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
12.3930
Total magnetisation
1.9194
μB

Additional Information

Prototype ID

AB2C3_656_spg166

Decomposition

CePd3 CePt

Computed at

2025-04-14 05:13:22

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: agm039355342).

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 agm039355342
data_agm039355342
_cell_length_a     5.51484
_cell_length_b     5.51484
_cell_length_c     5.51484
_cell_angle_alpha  59.46851
_cell_angle_beta   59.46851
_cell_angle_gamma  59.46851
_cell_volume       117.16610
_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 0.37388 0.37388 0.37388 1.00000
  Ce2 Ce 0.62612 0.62612 0.62612 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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