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HEAS Data Platform · Materials Science Database

Al2IrO6

Alexandria ALEX

Alex-ID: agm005648386 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Al2IrO6
Alex-ID
agm005648386
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
176.03
ų
Cell a
4.4497
Å
Cell b
4.4497
Å
Cell c
8.8904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2IrO6
Al
4.00 · 22.2%
Ir
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-2.3852
eV/atom
Corrected total energy
-135.1364
eV
Raw total energy
-126.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0154
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

AlIrO4 Al2O3 AlO5

Computed at

2023-07-09 00:17:39.363805

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: agm005648386).

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 agm005648386
data_agm005648386
_cell_length_a     4.44967
_cell_length_b     4.44967
_cell_length_c     8.89040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       176.02584
_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 0.50000 0.50000 0.33291 1.00000
  Al2 Al 0.50000 0.50000 0.66709 1.00000
  Al3 Al 0.00000 0.00000 0.16709 1.00000
  Al4 Al 0.00000 0.00000 0.83291 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.69864 0.69864 0.17094 1.00000
  O2 O 0.69864 0.69864 0.82906 1.00000
  O3 O 0.69560 0.69560 0.50000 1.00000
  O4 O 0.80440 0.19560 0.00000 1.00000
  O5 O 0.80136 0.19864 0.32906 1.00000
  O6 O 0.80136 0.19864 0.67094 1.00000
  O7 O 0.19864 0.80136 0.32906 1.00000
  O8 O 0.19864 0.80136 0.67094 1.00000
  O9 O 0.19560 0.80440 0.00000 1.00000
  O10 O 0.30440 0.30440 0.50000 1.00000
  O11 O 0.30136 0.30136 0.17094 1.00000
  O12 O 0.30136 0.30136 0.82906 1.00000
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