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Al6ReOs2

Alexandria ALEX

Alex-ID: agm017193663 · Space group: Fmmm (#69)

Basic Information

Formula
Al6ReOs2
Alex-ID
agm017193663
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
127.98
ų
Cell a
7.9688
Å
Cell b
7.1577
Å
Cell c
4.7421
Å
α angle
81.34
°
β angle
62.62
°
γ angle
36.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6ReOs2
Al
6.00 · 66.7%
Re
1.00 · 11.1%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.4570
eV/atom
Corrected total energy
-61.4938
eV
Raw total energy
-61.4938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1747_spg12

Decomposition

AlRe Al11Re4 Al2Os

Computed at

2024-12-16 05:46:16

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: agm017193663).

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 agm017193663
data_agm017193663
_cell_length_a     7.96884
_cell_length_b     7.15767
_cell_length_c     4.74209
_cell_angle_alpha  81.34357
_cell_angle_beta   62.61997
_cell_angle_gamma  36.03645
_cell_volume       127.98339
_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
  Al1 Al 0.17230 0.49343 0.50657 1.00000
  Al2 Al 0.50657 0.82770 0.17230 1.00000
  Al3 Al 0.49343 0.17230 0.82770 1.00000
  Al4 Al 0.16138 0.83862 0.16138 1.00000
  Al5 Al 0.83862 0.16138 0.83862 1.00000
  Al6 Al 0.82770 0.50657 0.49343 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.83205 0.83205 0.16795 1.00000
  Os2 Os 0.16795 0.16795 0.83205 1.00000
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