Navigation

HEAS Data Platform · Materials Science Database

Os5PtRh6

Alexandria ALEX

Alex-ID: agm006137488 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Os5PtRh6
Alex-ID
agm006137488
Elements
3
Sites
24
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
360.75
ų
Cell a
7.2999
Å
Cell b
7.2999
Å
Cell c
7.8170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os5PtRh6
Rh
12.00 · 50.0%
Os
10.00 · 41.7%
Pt
2.00 · 8.3%

Energy & Stability

Energy above hull
0.4902
eV/atom
Formation energy
0.4789
eV/atom
Corrected total energy
-201.1984
eV
Raw total energy
-201.1984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
31.0732
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_152_spg193

Decomposition

OsPtRh2 Os OsRh8

Computed at

2023-09-04 10:38:11.918043

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: agm006137488).

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 agm006137488
data_agm006137488
_cell_length_a     7.29988
_cell_length_b     7.29988
_cell_length_c     7.81701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       360.74722
_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
  Rh1 Rh 0.69240 1.00000 0.08474 1.00000
  Rh2 Rh 0.00000 0.69240 0.08474 1.00000
  Rh3 Rh 0.30760 0.30760 0.08474 1.00000
  Rh4 Rh 0.30760 0.00000 0.58474 1.00000
  Rh5 Rh 1.00000 0.30760 0.58474 1.00000
  Rh6 Rh 0.69240 0.69240 0.58474 1.00000
  Rh7 Rh 0.00000 0.69240 0.41526 1.00000
  Rh8 Rh 0.69240 1.00000 0.41526 1.00000
  Rh9 Rh 0.30760 0.30760 0.41526 1.00000
  Rh10 Rh 1.00000 0.30760 0.91526 1.00000
  Rh11 Rh 0.30760 0.00000 0.91526 1.00000
  Rh12 Rh 0.69240 0.69240 0.91526 1.00000
  Os1 Os 0.66667 0.33333 0.00000 1.00000
  Os2 Os 0.33333 0.66667 0.50000 1.00000
  Os3 Os 0.33333 0.66667 0.00000 1.00000
  Os4 Os 0.66667 0.33333 0.50000 1.00000
  Os5 Os 0.37623 0.00000 0.25000 1.00000
  Os6 Os 1.00000 0.37623 0.25000 1.00000
  Os7 Os 0.62377 0.62377 0.25000 1.00000
  Os8 Os 0.62377 1.00000 0.75000 1.00000
  Os9 Os 0.00000 0.62377 0.75000 1.00000
  Os10 Os 0.37623 0.37623 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.25000 1.00000
  Pt2 Pt 0.00000 0.00000 0.75000 1.00000
Get direct link