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Re5Os

Alexandria ALEX

Alex-ID: agm005476442 · Space group: Immm (#71)

Basic Information

Formula
Re5Os
Alex-ID
agm005476442
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
90.76
ų
Cell a
5.1597
Å
Cell b
5.1597
Å
Cell c
5.1597
Å
α angle
129.84
°
β angle
115.81
°
γ angle
85.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5Os
Re
5.00 · 83.3%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
0.1598
eV/atom
Corrected total energy
-72.5117
eV
Raw total energy
-72.5117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5372
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5_33_spg155

Decomposition

Re3Os Re7Os

Computed at

2023-03-21 18:34:00.851275

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: agm005476442).

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 agm005476442
data_agm005476442
_cell_length_a     5.15967
_cell_length_b     5.15967
_cell_length_c     5.15967
_cell_angle_alpha  129.84466
_cell_angle_beta   115.81254
_cell_angle_gamma  85.63347
_cell_volume       90.76076
_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 0.58219 0.33345 0.24874 1.00000
  Re2 Re 0.91529 0.66655 0.24874 1.00000
  Re3 Re 0.50000 0.00000 0.50000 1.00000
  Re4 Re 0.08471 0.33345 0.75126 1.00000
  Re5 Re 0.41781 0.66655 0.75126 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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