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Re2Os5

Alexandria ALEX

Alex-ID: agm005486856 · Space group: C2/m (#12)

Basic Information

Formula
Re2Os5
Alex-ID
agm005486856
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.64
ų
Cell a
4.7533
Å
Cell b
4.7533
Å
Cell c
6.1090
Å
α angle
82.68
°
β angle
82.68
°
γ angle
48.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Os5
Re
2.00 · 28.6%
Os
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
0.0849
eV/atom
Corrected total energy
-80.4504
eV
Raw total energy
-80.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.7959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_23_spg12

Decomposition

ReOs3 ReOs

Computed at

2023-03-18 01:04:43.962231

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: agm005486856).

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 agm005486856
data_agm005486856
_cell_length_a     4.75326
_cell_length_b     4.75326
_cell_length_c     6.10902
_cell_angle_alpha  82.67679
_cell_angle_beta   82.67679
_cell_angle_gamma  48.04663
_cell_volume       101.64245
_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 0.42720 0.42720 0.21419 1.00000
  Re2 Re 0.57280 0.57280 0.78581 1.00000
  Os1 Os 0.28478 0.28478 0.64169 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.71522 0.71522 0.35831 1.00000
  Os4 Os 0.14377 0.14377 0.07041 1.00000
  Os5 Os 0.85623 0.85623 0.92959 1.00000
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