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Zr2Al3Os

Alexandria ALEX

Alex-ID: agm005687329 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zr2Al3Os
Alex-ID
agm005687329
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.43
ų
Cell a
5.2825
Å
Cell b
5.2825
Å
Cell c
5.2556
Å
α angle
90.00
°
β angle
120.16
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al3Os
Zr
2.00 · 33.3%
Al
3.00 · 50.0%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.5723
eV/atom
Corrected total energy
-42.9965
eV
Raw total energy
-42.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Zr2Al3Os

Computed at

2023-08-07 03:37:30.329777

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: agm005687329).

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 agm005687329
data_agm005687329
_cell_length_a     5.28251
_cell_length_b     5.28251
_cell_length_c     5.25555
_cell_angle_alpha  89.99679
_cell_angle_beta   120.15989
_cell_angle_gamma  120.01356
_cell_volume       103.43154
_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
  Zr1 Zr 0.73962 0.37006 0.10969 1.00000
  Zr2 Zr 0.26038 0.62994 0.89031 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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