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Re6Os

Alexandria ALEX

Alex-ID: agm005486853 · Space group: C2/m (#12)

Basic Information

Formula
Re6Os
Alex-ID
agm005486853
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.43
ų
Cell a
5.2495
Å
Cell b
5.2495
Å
Cell c
5.0699
Å
α angle
82.64
°
β angle
82.64
°
γ angle
50.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re6Os
Re
6.00 · 85.7%
Os
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3690
eV/atom
Formation energy
0.3323
eV/atom
Corrected total energy
-83.5925
eV
Raw total energy
-83.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
5.4099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_6_spg12

Decomposition

Re3Os Re7Os

Computed at

2023-03-18 01:21:18.124401

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: agm005486853).

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 agm005486853
data_agm005486853
_cell_length_a     5.24947
_cell_length_b     5.24947
_cell_length_c     5.06994
_cell_angle_alpha  82.63919
_cell_angle_beta   82.63919
_cell_angle_gamma  50.30958
_cell_volume       106.42702
_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 0.29841 0.29841 0.89447 1.00000
  Re2 Re 0.56590 0.56590 0.69281 1.00000
  Re3 Re 0.84953 0.84953 0.55147 1.00000
  Re4 Re 0.15047 0.15047 0.44853 1.00000
  Re5 Re 0.43410 0.43410 0.30719 1.00000
  Re6 Re 0.70159 0.70159 0.10553 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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