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Al2Os2I

Alexandria ALEX

Alex-ID: agm002953858 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al2Os2I
Alex-ID
agm002953858
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
176.22
ų
Cell a
8.0781
Å
Cell b
8.0781
Å
Cell c
2.7004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Os2I
I
2.00 · 20.0%
Os
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
1.0388
eV/atom
Formation energy
0.5853
eV/atom
Corrected total energy
-57.1482
eV
Raw total energy
-57.1482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9999
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Al2Os Os AlI3

Computed at

2023-03-24 02:54:50.970710

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: agm002953858).

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 agm002953858
data_agm002953858
_cell_length_a     8.07812
_cell_length_b     8.07812
_cell_length_c     2.70037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.21539
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.13498 0.63498 0.50000 1.00000
  Os2 Os 0.63498 0.86502 0.50000 1.00000
  Os3 Os 0.86502 0.36502 0.50000 1.00000
  Os4 Os 0.36502 0.13498 0.50000 1.00000
  Al1 Al 0.34702 0.84702 0.00000 1.00000
  Al2 Al 0.84702 0.65298 0.00000 1.00000
  Al3 Al 0.65298 0.15298 0.00000 1.00000
  Al4 Al 0.15298 0.34702 0.00000 1.00000
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