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Re2Os5

Alexandria ALEX

Alex-ID: agm005486860 · Space group: Cmmm (#65)

Basic Information

Formula
Re2Os5
Alex-ID
agm005486860
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
103.02
ų
Cell a
8.8878
Å
Cell b
8.8878
Å
Cell c
2.7585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.78
°

Composition

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

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
0.1363
eV/atom
Corrected total energy
-80.0909
eV
Raw total energy
-80.0909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0649
eV
DOS at Fermi level
5.2045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_143_spg12

Decomposition

ReOs3 ReOs

Computed at

2023-03-18 01:05:01.904594

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: agm005486860).

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 agm005486860
data_agm005486860
_cell_length_a     8.88776
_cell_length_b     8.88776
_cell_length_c     2.75849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.78446
_cell_volume       103.02051
_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 0.57140 0.42860 0.50000 1.00000
  Re2 Re 0.42860 0.57140 0.50000 1.00000
  Os1 Os 0.84526 0.15474 0.50000 1.00000
  Os2 Os 0.29473 0.70527 0.00000 1.00000
  Os3 Os 0.70527 0.29473 0.00000 1.00000
  Os4 Os 0.15474 0.84526 0.50000 1.00000
  Os5 Os 0.00000 0.00000 0.00000 1.00000
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