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Os3Rh2

Alexandria ALEX

Alex-ID: agm005506578 · Space group: Fdd2 (#43)

Basic Information

Formula
Os3Rh2
Alex-ID
agm005506578
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
144.88
ų
Cell a
8.1073
Å
Cell b
7.0975
Å
Cell c
5.1520
Å
α angle
81.20
°
β angle
59.90
°
γ angle
38.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3Rh2
Os
6.00 · 60.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2406
eV/atom
Formation energy
0.2399
eV/atom
Corrected total energy
-94.3854
eV
Raw total energy
-94.3854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.2304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

OsRh8 Os

Computed at

2023-03-20 12:38:21.383891

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: agm005506578).

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 agm005506578
data_agm005506578
_cell_length_a     8.10732
_cell_length_b     7.09746
_cell_length_c     5.15196
_cell_angle_alpha  81.20006
_cell_angle_beta   59.89796
_cell_angle_gamma  38.90199
_cell_volume       144.88137
_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 0.34335 0.46579 0.72431 1.00000
  Os2 Os 0.46654 0.72431 0.46579 1.00000
  Os3 Os 0.78421 0.90665 0.78346 1.00000
  Os4 Os 0.52569 0.78346 0.90665 1.00000
  Os5 Os 0.92406 0.07594 0.07594 1.00000
  Os6 Os 0.17406 0.32594 0.32594 1.00000
  Rh1 Rh 0.35749 0.54441 0.18955 1.00000
  Rh2 Rh 0.90856 0.18955 0.54441 1.00000
  Rh3 Rh 0.70559 0.89251 0.34144 1.00000
  Rh4 Rh 0.06045 0.34144 0.89251 1.00000
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