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Zr3Al2O

Alexandria ALEX

Alex-ID: agm005666222 · Space group: P4_132 (#213)

Alexandria Database API

Basic Information

Formula
Zr3Al2O
Alex-ID
agm005666222
Elements
3
Sites
24
Space group
P4_132 (#213)
Crystal system
cubic
Volume
405.54
ų
Cell a
7.4019
Å
Cell b
7.4019
Å
Cell c
7.4019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Al2O
Zr
12.00 · 50.0%
Al
8.00 · 33.3%
O
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3159
eV/atom
Corrected total energy
-183.9577
eV
Raw total energy
-181.1485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8610
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

Zr3Al2O

Computed at

2023-08-24 01:49:46.980244

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: agm005666222).

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 agm005666222
data_agm005666222
_cell_length_a     7.40190
_cell_length_b     7.40190
_cell_length_c     7.40190
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.53703
_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 0.62500 0.29432 0.54432 1.00000
  Zr2 Zr 0.70568 0.04432 0.87500 1.00000
  Zr3 Zr 0.54432 0.62500 0.29432 1.00000
  Zr4 Zr 0.95568 0.37500 0.79432 1.00000
  Zr5 Zr 0.29432 0.54432 0.62500 1.00000
  Zr6 Zr 0.45568 0.12500 0.20568 1.00000
  Zr7 Zr 0.04432 0.87500 0.70568 1.00000
  Zr8 Zr 0.79432 0.95568 0.37500 1.00000
  Zr9 Zr 0.20568 0.45568 0.12500 1.00000
  Zr10 Zr 0.87500 0.70568 0.04432 1.00000
  Zr11 Zr 0.37500 0.79432 0.95568 1.00000
  Zr12 Zr 0.12500 0.20568 0.45568 1.00000
  Al1 Al 0.57164 0.42836 0.92836 1.00000
  Al2 Al 0.67836 0.67836 0.67836 1.00000
  Al3 Al 0.92836 0.57164 0.42836 1.00000
  Al4 Al 0.42836 0.92836 0.57164 1.00000
  Al5 Al 0.17836 0.82164 0.32164 1.00000
  Al6 Al 0.82164 0.32164 0.17836 1.00000
  Al7 Al 0.32164 0.17836 0.82164 1.00000
  Al8 Al 0.07164 0.07164 0.07164 1.00000
  O1 O 0.87500 0.12500 0.62500 1.00000
  O2 O 0.12500 0.62500 0.87500 1.00000
  O3 O 0.62500 0.87500 0.12500 1.00000
  O4 O 0.37500 0.37500 0.37500 1.00000
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