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Al2Os

Alexandria ALEX

Alex-ID: agm005484504 · Space group: C2/m (#12)

Basic Information

Formula
Al2Os
Alex-ID
agm005484504
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.63
ų
Cell a
4.9384
Å
Cell b
4.9384
Å
Cell c
6.5224
Å
α angle
72.60
°
β angle
72.60
°
γ angle
35.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Os
Al
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2194
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-39.4916
eV
Raw total energy
-39.4916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1256
eV
DOS at Fermi level
3.0630
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Al2Os

Computed at

2023-03-18 04:04:01.647319

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: agm005484504).

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 agm005484504
data_agm005484504
_cell_length_a     4.93840
_cell_length_b     4.93840
_cell_length_c     6.52243
_cell_angle_alpha  72.59845
_cell_angle_beta   72.59845
_cell_angle_gamma  35.46624
_cell_volume       87.62716
_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 0.03592 0.03592 0.67968 1.00000
  Al2 Al 0.35280 0.35280 0.04455 1.00000
  Al3 Al 0.64720 0.64720 0.95545 1.00000
  Al4 Al 0.96408 0.96408 0.32032 1.00000
  Os1 Os 0.68786 0.68786 0.34641 1.00000
  Os2 Os 0.31214 0.31214 0.65359 1.00000
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