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ReOs3

Alexandria ALEX

Alex-ID: agm005490370 · Space group: R-3m (#166)

Basic Information

Formula
ReOs3
Alex-ID
agm005490370
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.28
ų
Cell a
7.7499
Å
Cell b
7.7499
Å
Cell c
7.7499
Å
α angle
32.77
°
β angle
32.77
°
γ angle
32.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReOs3
Re
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6847
eV/atom
Formation energy
0.6014
eV/atom
Corrected total energy
-87.4637
eV
Raw total energy
-87.4637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.6941
Total magnetisation
-0.0057
μB

Additional Information

Prototype ID

AB3_46_spg166

Decomposition

ReOs3

Computed at

2023-03-19 03:28:28.329543

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: agm005490370).

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 agm005490370
data_agm005490370
_cell_length_a     7.74992
_cell_length_b     7.74992
_cell_length_c     7.74992
_cell_angle_alpha  32.76573
_cell_angle_beta   32.76573
_cell_angle_gamma  32.76573
_cell_volume       121.28293
_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
  Re1 Re 0.38873 0.38873 0.38873 1.00000
  Re2 Re 0.61127 0.61127 0.61127 1.00000
  Os1 Os 0.73142 0.73142 0.73142 1.00000
  Os2 Os 0.87056 0.87056 0.87056 1.00000
  Os3 Os 0.00000 0.00000 0.00000 1.00000
  Os4 Os 0.12944 0.12944 0.12944 1.00000
  Os5 Os 0.26858 0.26858 0.26858 1.00000
  Os6 Os 0.50000 0.50000 0.50000 1.00000
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