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ReOsAu

Alexandria ALEX

Alex-ID: agm004291981 · Space group: Fmm2 (#42)

Basic Information

Formula
ReOsAu
Alex-ID
agm004291981
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
48.60
ų
Cell a
7.6781
Å
Cell b
7.4494
Å
Cell c
2.7372
Å
α angle
84.33
°
β angle
74.90
°
γ angle
20.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReOsAu
Au
1.00 · 33.3%
Os
1.00 · 33.3%
Re
1.00 · 33.3%

Energy & Stability

Energy above hull
0.6096
eV/atom
Formation energy
0.5478
eV/atom
Corrected total energy
-25.3118
eV
Raw total energy
-25.3118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.6270
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC_2268_spg8

Decomposition

ReOs Au

Computed at

2023-02-25 20:01:26.617430

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: agm004291981).

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 agm004291981
data_agm004291981
_cell_length_a     7.67812
_cell_length_b     7.44938
_cell_length_c     2.73722
_cell_angle_alpha  84.32578
_cell_angle_beta   74.89616
_cell_angle_gamma  20.77806
_cell_volume       48.59709
_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
  Au1 Au 0.00028 0.00028 0.99972 1.00000
  Os1 Os 0.32306 0.32306 0.67694 1.00000
  Re1 Re 0.67666 0.67666 0.32334 1.00000
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