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Os(Pt3Rh)2

Alexandria ALEX

Alex-ID: agm005756191 · Space group: P-1 (#2)

Basic Information

Formula
Os(Pt3Rh)2
Alex-ID
agm005756191
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
141.90
ų
Cell a
4.6233
Å
Cell b
5.4028
Å
Cell c
8.7808
Å
α angle
62.42
°
β angle
114.89
°
γ angle
73.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os(Pt3Rh)2
Os
1.00 · 11.1%
Pt
6.00 · 66.7%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2097
eV/atom
Formation energy
0.1953
eV/atom
Corrected total energy
-60.7032
eV
Raw total energy
-60.7032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.7489
Total magnetisation
1.0076
μB

Additional Information

Prototype ID

AB2C6_3173_spg2

Decomposition

OsPtRh2 Pt

Computed at

2023-07-09 06:50:14.828636

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: agm005756191).

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 agm005756191
data_agm005756191
_cell_length_a     4.62333
_cell_length_b     5.40277
_cell_length_c     8.78080
_cell_angle_alpha  62.41550
_cell_angle_beta   114.89413
_cell_angle_gamma  73.59859
_cell_volume       141.90364
_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 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.30317 0.89184 0.71526 1.00000
  Pt2 Pt 0.95732 0.21696 0.04809 1.00000
  Pt3 Pt 0.62927 0.55163 0.38129 1.00000
  Pt4 Pt 0.04268 0.78304 0.95191 1.00000
  Pt5 Pt 0.69683 0.10816 0.28474 1.00000
  Pt6 Pt 0.37073 0.44837 0.61871 1.00000
  Rh1 Rh 0.85994 0.64394 0.67973 1.00000
  Rh2 Rh 0.14006 0.35606 0.32027 1.00000
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