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CePd3Pt2

Alexandria ALEX

Alex-ID: agm032160431 · Space group: Cmmm (#65)

Basic Information

Formula
CePd3Pt2
Alex-ID
agm032160431
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
111.26
ų
Cell a
5.3427
Å
Cell b
5.3427
Å
Cell c
4.4911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePd3Pt2
Ce
1.00 · 16.7%
Pd
3.00 · 50.0%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.5860
eV/atom
Corrected total energy
-37.2044
eV
Raw total energy
-37.2044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.5147
Total magnetisation
0.4248
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

CePd4Pt CePdPt4

Computed at

2024-09-14 11:19:48.581115

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: agm032160431).

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 agm032160431
data_agm032160431
_cell_length_a     5.34270
_cell_length_b     5.34270
_cell_length_c     4.49113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.78651
_cell_volume       111.25959
_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 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.16906 0.83094 0.00000 1.00000
  Pd2 Pd 0.83094 0.16906 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
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