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Al4OsPd3

Alexandria ALEX

Alex-ID: agm005999344 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Al4OsPd3
Alex-ID
agm005999344
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
114.78
ų
Cell a
3.0542
Å
Cell b
3.0542
Å
Cell c
12.3049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4OsPd3
Os
1.00 · 12.5%
Al
4.00 · 50.0%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.7671
eV/atom
Corrected total energy
-47.9276
eV
Raw total energy
-47.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
3.7677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Al2OsPd AlPd

Computed at

2023-09-14 03:10:42.074175

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: agm005999344).

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 agm005999344
data_agm005999344
_cell_length_a     3.05424
_cell_length_b     3.05424
_cell_length_c     12.30485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.78414
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.88431 1.00000
  Al2 Al 0.00000 0.00000 0.11569 1.00000
  Al3 Al 0.00000 0.00000 0.37349 1.00000
  Al4 Al 0.00000 0.00000 0.62651 1.00000
  Pd1 Pd 0.50000 0.50000 0.24758 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.75242 1.00000
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