Navigation

HEAS Data Platform · Materials Science Database

Al6Os5

Alexandria ALEX

Alex-ID: agm007828367 · Space group: Immm (#71)

Basic Information

Formula
Al6Os5
Alex-ID
agm007828367
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
161.14
ų
Cell a
7.3292
Å
Cell b
7.3292
Å
Cell c
7.3292
Å
α angle
146.31
°
β angle
131.86
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Os5
Al
6.00 · 54.5%
Os
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.3233
eV/atom
Corrected total energy
-82.1787
eV
Raw total energy
-82.1787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
9.4918
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A5B6_26_spg12

Decomposition

Al2Os Os

Computed at

2024-04-06 15:35:11

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: agm007828367).

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 agm007828367
data_agm007828367
_cell_length_a     7.32918
_cell_length_b     7.32918
_cell_length_c     7.32918
_cell_angle_alpha  146.31405
_cell_angle_beta   131.85947
_cell_angle_gamma  60.03995
_cell_volume       161.13883
_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 0.23395 0.50000 0.73395 1.00000
  Al2 Al 0.76605 0.50000 0.26605 1.00000
  Al3 Al 0.92114 0.16187 0.75927 1.00000
  Al4 Al 0.40260 0.16187 0.24073 1.00000
  Al5 Al 0.07886 0.83813 0.24073 1.00000
  Al6 Al 0.59740 0.83813 0.75927 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.33871 0.33871 0.00000 1.00000
  Os3 Os 0.66129 0.66129 0.00000 1.00000
  Os4 Os 0.17150 0.67150 0.50000 1.00000
  Os5 Os 0.82850 0.32850 0.50000 1.00000
Get direct link