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Re5Os2

Alexandria ALEX

Alex-ID: agm005486859 · Space group: I4/mmm (#139)

Basic Information

Formula
Re5Os2
Alex-ID
agm005486859
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.51
ų
Cell a
10.3399
Å
Cell b
10.3399
Å
Cell c
10.3399
Å
α angle
162.00
°
β angle
162.00
°
γ angle
25.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5Os2
Re
5.00 · 71.4%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.5081
eV/atom
Formation energy
0.4373
eV/atom
Corrected total energy
-81.6387
eV
Raw total energy
-81.6387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.6908
Total magnetisation
0.5557
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

Re5Os2

Computed at

2023-03-18 01:59:12.246085

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: agm005486859).

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 agm005486859
data_agm005486859
_cell_length_a     10.33988
_cell_length_b     10.33988
_cell_length_c     10.33988
_cell_angle_alpha  162.00155
_cell_angle_beta   162.00155
_cell_angle_gamma  25.56056
_cell_volume       105.51203
_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 0.64619 0.64619 0.00000 1.00000
  Re2 Re 0.07307 0.07307 0.00000 1.00000
  Re3 Re 0.50000 0.50000 0.00000 1.00000
  Re4 Re 0.92693 0.92693 0.00000 1.00000
  Re5 Re 0.35381 0.35381 0.00000 1.00000
  Os1 Os 0.78628 0.78628 0.00000 1.00000
  Os2 Os 0.21372 0.21372 0.00000 1.00000
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