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ReOs7

Alexandria ALEX

Alex-ID: agm005494964 · Space group: P4/mmm (#123)

Basic Information

Formula
ReOs7
Alex-ID
agm005494964
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
119.52
ų
Cell a
3.2905
Å
Cell b
3.2905
Å
Cell c
11.0389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.7349
eV/atom
Formation energy
0.6927
eV/atom
Corrected total energy
-85.5147
eV
Raw total energy
-85.5147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9250
Total magnetisation
3.6139
μB

Additional Information

Prototype ID

AB7_7_spg123

Decomposition

ReOs5 Os

Computed at

2023-03-19 03:25:31.768409

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: agm005494964).

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 agm005494964
data_agm005494964
_cell_length_a     3.29046
_cell_length_b     3.29046
_cell_length_c     11.03889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.51944
_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 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.62696 1.00000
  Os2 Os 0.50000 0.50000 0.75208 1.00000
  Os3 Os 0.00000 0.00000 0.87297 1.00000
  Os4 Os 0.50000 0.50000 0.00000 1.00000
  Os5 Os 0.00000 0.00000 0.12703 1.00000
  Os6 Os 0.50000 0.50000 0.24792 1.00000
  Os7 Os 0.00000 0.00000 0.37304 1.00000
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