Navigation

HEAS Data Platform · Materials Science Database

ReOs6

Alexandria ALEX

Alex-ID: agm005485422 · Space group: C2/m (#12)

Basic Information

Formula
ReOs6
Alex-ID
agm005485422
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.86
ų
Cell a
5.9810
Å
Cell b
5.9810
Å
Cell c
4.6752
Å
α angle
74.16
°
β angle
74.16
°
γ angle
42.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReOs6
Re
1.00 · 14.3%
Os
6.00 · 85.7%

Energy & Stability

Energy above hull
0.4841
eV/atom
Formation energy
0.4360
eV/atom
Corrected total energy
-76.7749
eV
Raw total energy
-76.7749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_98_spg12

Decomposition

ReOs5 Os

Computed at

2023-03-18 01:17:53.882098

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: agm005485422).

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 agm005485422
data_agm005485422
_cell_length_a     5.98104
_cell_length_b     5.98104
_cell_length_c     4.67520
_cell_angle_alpha  74.15695
_cell_angle_beta   74.15695
_cell_angle_gamma  42.91051
_cell_volume       108.86051
_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 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.25446 0.25446 0.83337 1.00000
  Os2 Os 0.61870 0.61870 0.76277 1.00000
  Os3 Os 0.88089 0.88089 0.58517 1.00000
  Os4 Os 0.11911 0.11911 0.41483 1.00000
  Os5 Os 0.38130 0.38130 0.23723 1.00000
  Os6 Os 0.74554 0.74554 0.16663 1.00000
Get direct link