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Al5Os

Alexandria ALEX

Alex-ID: agm002252000 · Space group: I4/mcm (#140)

Basic Information

Formula
Al5Os
Alex-ID
agm002252000
Elements
2
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
203.26
ų
Cell a
6.4431
Å
Cell b
6.4431
Å
Cell c
6.6798
Å
α angle
118.79
°
β angle
118.79
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Os
Os
2.00 · 16.7%
Al
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.2723
eV/atom
Corrected total energy
-63.1830
eV
Raw total energy
-63.1830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
6.2290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_36_spg140

Decomposition

Al6Os Al15Os4

Computed at

2019-01-04 17:55:32

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: agm002252000).

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 agm002252000
data_agm002252000
_cell_length_a     6.44309
_cell_length_b     6.44309
_cell_length_c     6.67979
_cell_angle_alpha  118.78734
_cell_angle_beta   118.78734
_cell_angle_gamma  89.86777
_cell_volume       203.25709
_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
  Os1 Os 0.24975 0.25025 0.50000 1.00000
  Os2 Os 0.75024 0.74976 0.50000 1.00000
  Al1 Al 0.99999 0.00001 0.00000 1.00000
  Al2 Al 0.49999 0.50001 1.00000 1.00000
  Al3 Al 0.30017 0.80018 0.29442 1.00000
  Al4 Al 0.49315 0.30008 0.29292 1.00000
  Al5 Al 0.80007 0.99316 0.29292 1.00000
  Al6 Al 0.50684 0.69993 0.70708 1.00000
  Al7 Al 0.19992 0.00685 0.70708 1.00000
  Al8 Al 0.00552 0.50553 0.70629 1.00000
  Al9 Al 0.69982 0.19983 0.70558 1.00000
  Al10 Al 0.99447 0.49448 0.29371 1.00000
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