Navigation

HEAS Data Platform · Materials Science Database

Os3Rh5

Alexandria ALEX

Alex-ID: agm005519902 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Os3Rh5
Alex-ID
agm005519902
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
240.06
ų
Cell a
7.5379
Å
Cell b
7.5389
Å
Cell c
4.8777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3Rh5
Rh
10.00 · 62.5%
Os
6.00 · 37.5%

Energy & Stability

Energy above hull
0.5026
eV/atom
Formation energy
0.5016
eV/atom
Corrected total energy
-132.8675
eV
Raw total energy
-132.8675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.8554
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A3B5_596_spg40

Decomposition

OsRh8 Os

Computed at

2023-07-28 16:57:26

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: agm005519902).

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 agm005519902
data_agm005519902
_cell_length_a     7.53787
_cell_length_b     7.53894
_cell_length_c     4.87767
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99638
_cell_volume       240.05888
_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 0.99999 0.21112 0.25000 1.00000
  Rh2 Rh 0.00006 0.78889 0.75000 1.00000
  Rh3 Rh 0.21109 0.99999 0.25000 1.00000
  Rh4 Rh 0.21119 0.21111 0.75000 1.00000
  Rh5 Rh 0.33332 0.66667 0.00000 1.00000
  Rh6 Rh 0.33332 0.66667 0.50000 1.00000
  Rh7 Rh 0.66666 0.33334 1.00000 1.00000
  Rh8 Rh 0.66666 0.33334 0.50000 1.00000
  Rh9 Rh 0.78896 0.00002 0.75000 1.00000
  Rh10 Rh 0.78886 0.78890 0.25000 1.00000
  Os1 Os 0.00002 0.41249 0.75000 1.00000
  Os2 Os 0.99997 0.58749 0.25000 1.00000
  Os3 Os 0.41261 1.00000 0.75000 1.00000
  Os4 Os 0.41250 0.41252 0.25000 1.00000
  Os5 Os 0.58745 0.00001 0.25000 1.00000
  Os6 Os 0.58753 0.58752 0.75000 1.00000
Get direct link