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Al4Os3

Alexandria ALEX

Alex-ID: agm005485950 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Os3
Alex-ID
agm005485950
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.58
ų
Cell a
10.2085
Å
Cell b
10.2085
Å
Cell c
10.2085
Å
α angle
162.28
°
β angle
162.28
°
γ angle
25.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Os3
Al
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-50.9985
eV
Raw total energy
-50.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
3.3507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Al2Os Os

Computed at

2023-03-17 22:29:01.206337

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: agm005485950).

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 agm005485950
data_agm005485950
_cell_length_a     10.20853
_cell_length_b     10.20853
_cell_length_c     10.20853
_cell_angle_alpha  162.27526
_cell_angle_beta   162.27526
_cell_angle_gamma  25.16860
_cell_volume       98.57746
_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 0.85690 0.85690 0.00000 1.00000
  Al2 Al 0.14310 0.14310 0.00000 1.00000
  Al3 Al 0.56788 0.56788 0.00000 1.00000
  Al4 Al 0.43212 0.43212 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.70553 0.70553 0.00000 1.00000
  Os3 Os 0.29447 0.29447 0.00000 1.00000
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