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AlOs

Alexandria ALEX

Alex-ID: agm004469396 · Space group: Amm2 (#38)

Basic Information

Formula
AlOs
Alex-ID
agm004469396
Elements
2
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
170.37
ų
Cell a
2.9013
Å
Cell b
13.2916
Å
Cell c
4.4180
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlOs
Al
6.00 · 50.0%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.2831
eV/atom
Corrected total energy
-93.2488
eV
Raw total energy
-93.2488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3880
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_2224_spg38

Decomposition

Al2Os Os

Computed at

2022-05-29 11:11:39.120741

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: agm004469396).

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 agm004469396
data_agm004469396
_cell_length_a     2.90127
_cell_length_b     13.29157
_cell_length_c     4.41796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.36762
_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 0.50000 0.82622 0.86114 1.00000
  Al2 Al 0.50000 0.17378 0.86114 1.00000
  Al3 Al 0.50000 0.32622 0.36114 1.00000
  Al4 Al 0.50000 0.67378 0.36114 1.00000
  Al5 Al 0.00000 0.00000 0.02366 1.00000
  Al6 Al 0.00000 0.50000 0.52366 1.00000
  Os1 Os 0.00000 0.33905 0.85536 1.00000
  Os2 Os 0.00000 0.66095 0.85536 1.00000
  Os3 Os 0.00000 0.83905 0.35536 1.00000
  Os4 Os 0.00000 0.16095 0.35536 1.00000
  Os5 Os 0.50000 0.00000 0.54532 1.00000
  Os6 Os 0.50000 0.50000 0.04532 1.00000
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