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YIrO3

Alexandria ALEX

Alex-ID: agm002228862 · Space group: Cmcm (#63)

Basic Information

Formula
YIrO3
Alex-ID
agm002228862
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.92
ų
Cell a
3.2886
Å
Cell b
5.1206
Å
Cell c
7.3318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIrO3
Y
2.00 · 20.0%
Ir
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-2.4116
eV/atom
Corrected total energy
-84.5135
eV
Raw total energy
-80.2997
eV

Electronic Structure

Indirect band gap
1.0578
eV
Direct band gap
1.0724
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Y2Ir2O7 Y2O3 Ir

Computed at

2018-07-12 20:57:50

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: agm002228862).

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 agm002228862
data_agm002228862
_cell_length_a     3.28861
_cell_length_b     5.12059
_cell_length_c     7.33183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.73243
_cell_volume       116.92489
_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
  Y1 Y 0.24374 0.48747 0.75000 1.00000
  Y2 Y 0.75626 0.51253 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.36676 0.73357 0.45356 1.00000
  O2 O 0.63324 0.26643 0.54644 1.00000
  O3 O 0.63324 0.26643 0.95356 1.00000
  O4 O 0.36676 0.73357 0.04644 1.00000
  O5 O 0.90232 0.80461 0.75000 1.00000
  O6 O 0.09768 0.19539 0.25000 1.00000
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