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Y6IrO12

Alexandria ALEX

Alex-ID: agm006089649 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Y6IrO12
Alex-ID
agm006089649
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
263.83
ų
Cell a
6.4967
Å
Cell b
6.4967
Å
Cell c
6.4967
Å
α angle
98.63
°
β angle
98.63
°
γ angle
98.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6IrO12
Y
6.00 · 31.6%
Ir
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4024
eV/atom
Corrected total energy
-171.7842
eV
Raw total energy
-163.3568
eV

Electronic Structure

Indirect band gap
0.5119
eV
Direct band gap
0.5244
eV
DOS at Fermi level
-0.4199
Total magnetisation
2.9989
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Y6IrO12

Computed at

2023-08-26 04:58:22.679632

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: agm006089649).

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 agm006089649
data_agm006089649
_cell_length_a     6.49672
_cell_length_b     6.49672
_cell_length_c     6.49672
_cell_angle_alpha  98.62615
_cell_angle_beta   98.62614
_cell_angle_gamma  98.62614
_cell_volume       263.83481
_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 0.68610 0.85615 0.38937 1.00000
  Y2 Y 0.61063 0.31390 0.14385 1.00000
  Y3 Y 0.14385 0.61063 0.31390 1.00000
  Y4 Y 0.31390 0.14385 0.61063 1.00000
  Y5 Y 0.38937 0.68610 0.85615 1.00000
  Y6 Y 0.85615 0.38937 0.68610 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82284 0.56668 0.40782 1.00000
  O2 O 0.40782 0.82284 0.56668 1.00000
  O3 O 0.56668 0.40782 0.82284 1.00000
  O4 O 0.17716 0.43332 0.59218 1.00000
  O5 O 0.59218 0.17716 0.43332 1.00000
  O6 O 0.43332 0.59218 0.17716 1.00000
  O7 O 0.07112 0.96486 0.29741 1.00000
  O8 O 0.03514 0.70259 0.92888 1.00000
  O9 O 0.70259 0.92888 0.03514 1.00000
  O10 O 0.92888 0.03514 0.70259 1.00000
  O11 O 0.96486 0.29741 0.07112 1.00000
  O12 O 0.29741 0.07112 0.96486 1.00000
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