Navigation

HEAS Data Platform · Materials Science Database

Os3Pt2

Alexandria ALEX

Alex-ID: agm005409930 · Space group: R-3m (#166)

Basic Information

Formula
Os3Pt2
Alex-ID
agm005409930
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
89.58
ų
Cell a
7.6132
Å
Cell b
7.6132
Å
Cell c
7.6132
Å
α angle
28.63
°
β angle
28.63
°
γ angle
28.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3Pt2
Os
3.00 · 60.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
1.0748
eV/atom
Formation energy
1.0748
eV/atom
Corrected total energy
-40.4912
eV
Raw total energy
-40.4912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

Pt Os

Computed at

2023-03-17 19:25:20.256776

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: agm005409930).

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 agm005409930
data_agm005409930
_cell_length_a     7.61325
_cell_length_b     7.61325
_cell_length_c     7.61325
_cell_angle_alpha  28.63284
_cell_angle_beta   28.63284
_cell_angle_gamma  28.63284
_cell_volume       89.57775
_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 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.81095 0.81095 0.81095 1.00000
  Os3 Os 0.18905 0.18905 0.18905 1.00000
  Pt1 Pt 0.60695 0.60695 0.60695 1.00000
  Pt2 Pt 0.39305 0.39305 0.39305 1.00000
Get direct link