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Y5(IrO6)2

Alexandria ALEX

Alex-ID: agm005682095 · Space group: C2/m (#12)

Basic Information

Formula
Y5(IrO6)2
Alex-ID
agm005682095
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.75
ų
Cell a
6.0412
Å
Cell b
6.8900
Å
Cell c
7.2343
Å
α angle
105.28
°
β angle
90.00
°
γ angle
116.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(IrO6)2
Y
5.00 · 26.3%
Ir
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-3.0412
eV/atom
Corrected total energy
-167.3191
eV
Raw total energy
-158.8916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
6.9366
Total magnetisation
0.5593
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Y2Ir2O7 Y6IrO12 Y2O3

Computed at

2023-06-26 02:52:32.902119

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: agm005682095).

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 agm005682095
data_agm005682095
_cell_length_a     6.04118
_cell_length_b     6.88998
_cell_length_c     7.23434
_cell_angle_alpha  105.27514
_cell_angle_beta   90.00000
_cell_angle_gamma  116.00203
_cell_volume       258.75154
_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 0.30029 0.60059 0.63916 1.00000
  Y2 Y 0.30652 0.61304 0.16741 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.69348 0.38696 0.83259 1.00000
  Y5 Y 0.69971 0.39941 0.36084 1.00000
  Ir1 Ir 0.75237 0.00000 1.00000 1.00000
  Ir2 Ir 0.24763 1.00000 0.00000 1.00000
  O1 O 0.99920 0.99840 0.17590 1.00000
  O2 O 0.10004 0.66523 0.91360 1.00000
  O3 O 0.56519 0.66523 0.91360 1.00000
  O4 O 0.09710 0.69758 0.42732 1.00000
  O5 O 0.60048 0.69758 0.42732 1.00000
  O6 O 0.50049 0.00099 0.81470 1.00000
  O7 O 0.49951 0.99901 0.18530 1.00000
  O8 O 0.90290 0.30242 0.57268 1.00000
  O9 O 0.39952 0.30242 0.57268 1.00000
  O10 O 0.89996 0.33477 0.08640 1.00000
  O11 O 0.43481 0.33477 0.08640 1.00000
  O12 O 0.00080 0.00160 0.82410 1.00000
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