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ZrAlOs

Alexandria ALEX

Alex-ID: agm005676772 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrAlOs
Alex-ID
agm005676772
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.48
ų
Cell a
5.2261
Å
Cell b
5.2261
Å
Cell c
5.2261
Å
α angle
90.64
°
β angle
119.53
°
γ angle
119.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlOs
Zr
2.00 · 33.3%
Al
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.5511
eV/atom
Corrected total energy
-50.3538
eV
Raw total energy
-50.3538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

Zr2Al3Os Al2Os ZrOs

Computed at

2023-06-16 21:12:06.976251

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: agm005676772).

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 agm005676772
data_agm005676772
_cell_length_a     5.22613
_cell_length_b     5.22613
_cell_length_c     5.22613
_cell_angle_alpha  90.63575
_cell_angle_beta   119.52839
_cell_angle_gamma  119.73899
_cell_volume       101.48290
_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 0.25000 0.12301 0.87301 1.00000
  Zr2 Zr 0.75000 0.87699 0.12699 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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