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LaIrO4

Alexandria ALEX

Alex-ID: agm003750862 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaIrO4
Alex-ID
agm003750862
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
74.00
ų
Cell a
3.6637
Å
Cell b
3.6640
Å
Cell c
5.5127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaIrO4
La
1.00 · 16.7%
Ir
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3760
eV/atom
Formation energy
-1.9795
eV/atom
Corrected total energy
-45.4984
eV
Raw total energy
-42.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1610
eV
DOS at Fermi level
1.2494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

La2IrO6 IrO2

Computed at

2022-04-18 19:21:49.956504

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: agm003750862).

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 agm003750862
data_agm003750862
_cell_length_a     3.66367
_cell_length_b     3.66397
_cell_length_c     5.51266
_cell_angle_alpha  89.99961
_cell_angle_beta   89.99982
_cell_angle_gamma  90.00072
_cell_volume       73.99959
_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
  La1 La 0.50136 0.49717 0.99811 1.00000
  Ir1 Ir 0.00129 0.99731 0.49814 1.00000
  O1 O 0.50127 0.99723 0.28902 1.00000
  O2 O 0.50126 0.99733 0.70726 1.00000
  O3 O 0.00131 0.49739 0.70726 1.00000
  O4 O 0.00130 0.49728 0.28904 1.00000
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