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Ac2Dy(IrO4)3

Alexandria ALEX

Alex-ID: agm004493465 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2Dy(IrO4)3
Alex-ID
agm004493465
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.38
ų
Cell a
6.7712
Å
Cell b
6.7712
Å
Cell c
6.7712
Å
α angle
64.54
°
β angle
64.54
°
γ angle
64.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Dy(IrO4)3
Ac
2.00 · 11.1%
Dy
1.00 · 5.6%
Ir
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-2.2494
eV/atom
Corrected total energy
-139.3913
eV
Raw total energy
-130.9638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
9.5936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_107_spg166

Decomposition

DyIrO4 Ac2IrO6 IrO2

Computed at

2022-06-20 16:31:49.345077

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: agm004493465).

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 agm004493465
data_agm004493465
_cell_length_a     6.77115
_cell_length_b     6.77115
_cell_length_c     6.77115
_cell_angle_alpha  64.54220
_cell_angle_beta   64.54220
_cell_angle_gamma  64.54220
_cell_volume       241.37949
_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
  Ac1 Ac 0.61666 0.61666 0.61666 1.00000
  Ac2 Ac 0.38334 0.38334 0.38334 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.29105 0.29105 0.86510 1.00000
  O2 O 0.86083 0.86083 0.41411 1.00000
  O3 O 0.41411 0.86083 0.86083 1.00000
  O4 O 0.86510 0.29105 0.29105 1.00000
  O5 O 0.86083 0.41411 0.86083 1.00000
  O6 O 0.29105 0.86510 0.29105 1.00000
  O7 O 0.70895 0.70895 0.13490 1.00000
  O8 O 0.13917 0.13917 0.58589 1.00000
  O9 O 0.58589 0.13917 0.13917 1.00000
  O10 O 0.13490 0.70895 0.70895 1.00000
  O11 O 0.13917 0.58589 0.13917 1.00000
  O12 O 0.70895 0.13490 0.70895 1.00000
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