Navigation

HEAS Data Platform · Materials Science Database

UPd3Pt

Alexandria ALEX

Alex-ID: agm005757206 · Space group: C2/m (#12)

Basic Information

Formula
UPd3Pt
Alex-ID
agm005757206
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.54
ų
Cell a
5.4404
Å
Cell b
5.4353
Å
Cell c
5.4146
Å
α angle
119.88
°
β angle
90.03
°
γ angle
61.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPd3Pt
U
1.00 · 20.0%
Pd
3.00 · 60.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5813
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-32.7066
eV
Raw total energy
-32.7066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
8.4074
Total magnetisation
2.2126
μB

Additional Information

Prototype ID

ABC3_688_spg12

Decomposition

UPd5 UPd3 UPt3

Computed at

2023-07-05 09:09:03.049837

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: agm005757206).

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 agm005757206
data_agm005757206
_cell_length_a     5.44044
_cell_length_b     5.43529
_cell_length_c     5.41459
_cell_angle_alpha  119.88076
_cell_angle_beta   90.02953
_cell_angle_gamma  61.25352
_cell_volume       115.54107
_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
  U1 U 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
Get direct link