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ReOs7

Alexandria ALEX

Alex-ID: agm005488630 · Space group: C2/m (#12)

Basic Information

Formula
ReOs7
Alex-ID
agm005488630
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.40
ų
Cell a
4.7427
Å
Cell b
4.7427
Å
Cell c
7.7101
Å
α angle
66.01
°
β angle
66.01
°
γ angle
47.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReOs7
Re
1.00 · 12.5%
Os
7.00 · 87.5%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
0.1225
eV/atom
Corrected total energy
-90.0764
eV
Raw total energy
-90.0764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_2_spg12

Decomposition

ReOs5 Os

Computed at

2023-03-19 03:27:50.371081

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: agm005488630).

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 agm005488630
data_agm005488630
_cell_length_a     4.74270
_cell_length_b     4.74270
_cell_length_c     7.71013
_cell_angle_alpha  66.01341
_cell_angle_beta   66.01341
_cell_angle_gamma  47.98766
_cell_volume       115.39568
_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 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.24982 0.24982 0.87508 1.00000
  Os2 Os 0.99964 0.99964 0.74986 1.00000
  Os3 Os 0.74942 0.74942 0.62567 1.00000
  Os4 Os 0.50000 0.50000 0.50000 1.00000
  Os5 Os 0.25058 0.25058 0.37433 1.00000
  Os6 Os 0.00036 0.00036 0.25014 1.00000
  Os7 Os 0.75018 0.75018 0.12492 1.00000
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