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AlIrO4

Alexandria ALEX

Alex-ID: agm082293530 · Space group: P2_1/c (#14)

Basic Information

Formula
AlIrO4
Alex-ID
agm082293530
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
121.04
ų
Cell a
5.3998
Å
Cell b
4.4966
Å
Cell c
5.3895
Å
α angle
90.00
°
β angle
112.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlIrO4
Al
2.00 · 16.7%
Ir
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-2.1335
eV/atom
Corrected total energy
-90.4802
eV
Raw total energy
-84.8619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1152
eV
DOS at Fermi level
3.2397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2915_spg15

Decomposition

AlIrO4

Computed at

2025-03-02 03:34:29

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: agm082293530).

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 agm082293530
data_agm082293530
_cell_length_a     5.39981
_cell_length_b     4.49657
_cell_length_c     5.38948
_cell_angle_alpha  90.00000
_cell_angle_beta   112.34013
_cell_angle_gamma  90.00000
_cell_volume       121.03815
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  O1 O 0.85685 0.80829 0.65808 1.00000
  O2 O 0.14315 0.19171 0.34192 1.00000
  O3 O 0.64315 0.30829 0.34192 1.00000
  O4 O 0.35685 0.69171 0.65808 1.00000
  O5 O 0.83779 0.69704 0.14295 1.00000
  O6 O 0.16221 0.30296 0.85705 1.00000
  O7 O 0.66221 0.19704 0.85705 1.00000
  O8 O 0.33779 0.80296 0.14295 1.00000
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