Navigation

HEAS Data Platform · Materials Science Database

Os2PdPt4

Alexandria ALEX

Alex-ID: agm012170359 · Space group: R-3m (#166)

Basic Information

Formula
Os2PdPt4
Alex-ID
agm012170359
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.94
ų
Cell a
15.7443
Å
Cell b
15.7443
Å
Cell c
15.7443
Å
α angle
10.23
°
β angle
10.23
°
γ angle
10.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2PdPt4
Os
2.00 · 28.6%
Pd
1.00 · 14.3%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
0.1096
eV/atom
Corrected total energy
-51.2370
eV
Raw total energy
-51.2370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
12.1229
Total magnetisation
0.7546
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

PdPt4 Os

Computed at

2025-05-26 04:15:20

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: agm012170359).

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 agm012170359
data_agm012170359
_cell_length_a     15.74432
_cell_length_b     15.74432
_cell_length_c     15.74432
_cell_angle_alpha  10.23236
_cell_angle_beta   10.23236
_cell_angle_gamma  10.23236
_cell_volume       106.93980
_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
  Os1 Os 0.81106 0.81106 0.81106 1.00000
  Os2 Os 0.18894 0.18894 0.18894 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.61803 0.61803 0.61803 1.00000
  Pt2 Pt 0.90192 0.90192 0.90192 1.00000
  Pt3 Pt 0.38197 0.38197 0.38197 1.00000
  Pt4 Pt 0.09808 0.09808 0.09808 1.00000
Get direct link