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Ce2PdPt5

Alexandria ALEX

Alex-ID: agm044519217 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2PdPt5
Alex-ID
agm044519217
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.82
ų
Cell a
5.8955
Å
Cell b
5.8955
Å
Cell c
5.8955
Å
α angle
120.03
°
β angle
120.03
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PdPt5
Ce
2.00 · 25.0%
Pd
1.00 · 12.5%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9399
eV/atom
Corrected total energy
-55.0202
eV
Raw total energy
-55.0202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9452
Total magnetisation
0.5223
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Ce2PdPt5

Computed at

2025-02-28 15:15:22

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: agm044519217).

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 agm044519217
data_agm044519217
_cell_length_a     5.89551
_cell_length_b     5.89551
_cell_length_c     5.89551
_cell_angle_alpha  120.03254
_cell_angle_beta   120.03254
_cell_angle_gamma  89.94365
_cell_volume       144.82217
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.00000 0.00000 0.50000 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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