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CePd2Pt3

Alexandria ALEX

Alex-ID: agm014787299 · Space group: P2_1/m (#11)

Basic Information

Formula
CePd2Pt3
Alex-ID
agm014787299
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
207.05
ų
Cell a
5.7718
Å
Cell b
4.1711
Å
Cell c
8.6030
Å
α angle
90.00
°
β angle
88.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePd2Pt3
Ce
2.00 · 16.7%
Pd
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.6147
eV/atom
Corrected total energy
-76.5442
eV
Raw total energy
-76.5442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
4.3181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_858_spg11

Decomposition

CePd4Pt CePdPt4

Computed at

2025-04-14 05:12:58

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: agm014787299).

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 agm014787299
data_agm014787299
_cell_length_a     5.77183
_cell_length_b     4.17110
_cell_length_c     8.60297
_cell_angle_alpha  90.00000
_cell_angle_beta   88.53377
_cell_angle_gamma  90.00000
_cell_volume       207.04742
_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 0.37021 0.25000 0.75033 1.00000
  Ce2 Ce 0.62979 0.75000 0.24967 1.00000
  Pd1 Pd 0.87753 0.25000 0.08159 1.00000
  Pd2 Pd 0.12247 0.75000 0.91841 1.00000
  Pd3 Pd 0.63633 0.75000 0.58196 1.00000
  Pd4 Pd 0.36367 0.25000 0.41804 1.00000
  Pt1 Pt 0.63150 0.75000 0.91642 1.00000
  Pt2 Pt 0.36850 0.25000 0.08358 1.00000
  Pt3 Pt 0.13060 0.75000 0.25175 1.00000
  Pt4 Pt 0.86940 0.25000 0.74825 1.00000
  Pt5 Pt 0.87472 0.25000 0.41715 1.00000
  Pt6 Pt 0.12528 0.75000 0.58285 1.00000
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