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Os2RuPt2

Alexandria ALEX

Alex-ID: agm005411252 · Space group: I4/mmm (#139)

Basic Information

Formula
Os2RuPt2
Alex-ID
agm005411252
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.23
ų
Cell a
6.7321
Å
Cell b
6.7321
Å
Cell c
6.7321
Å
α angle
148.46
°
β angle
148.46
°
γ angle
45.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2RuPt2
Os
2.00 · 40.0%
Ru
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7527
eV/atom
Formation energy
0.7419
eV/atom
Corrected total energy
-40.2018
eV
Raw total energy
-40.2018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
6.0916
Total magnetisation
1.4987
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Os2Ru Pt

Computed at

2023-03-17 20:26:20.889512

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: agm005411252).

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 agm005411252
data_agm005411252
_cell_length_a     6.73210
_cell_length_b     6.73210
_cell_length_c     6.73210
_cell_angle_alpha  148.45783
_cell_angle_beta   148.45783
_cell_angle_gamma  45.20996
_cell_volume       83.22970
_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 0.59475 0.59475 0.00000 1.00000
  Os2 Os 0.40525 0.40525 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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