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Y4FeNi(IrO6)2

Alexandria ALEX

Alex-ID: agm011362281 · Space group: P-1 (#2)

Basic Information

Formula
Y4FeNi(IrO6)2
Alex-ID
agm011362281
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.82
ų
Cell a
5.3260
Å
Cell b
5.7460
Å
Cell c
7.6748
Å
α angle
89.34
°
β angle
89.10
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4FeNi(IrO6)2
Y
4.00 · 20.0%
Fe
1.00 · 5.0%
Ni
1.00 · 5.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-2.5973
eV/atom
Corrected total energy
-169.2648
eV
Raw total energy
-155.9403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
11.8836
Total magnetisation
5.9941
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

YFeO3 Y2Ir2O7 NiO Y2O3 Ni

Computed at

2024-05-04 16:59:10.336878

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: agm011362281).

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 agm011362281
data_agm011362281
_cell_length_a     5.32597
_cell_length_b     5.74596
_cell_length_c     7.67481
_cell_angle_alpha  89.34190
_cell_angle_beta   89.10141
_cell_angle_gamma  89.72462
_cell_volume       234.82389
_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 0.97183 0.57524 0.24251 1.00000
  Y2 Y 0.52394 0.08076 0.24163 1.00000
  Y3 Y 0.02817 0.42476 0.75749 1.00000
  Y4 Y 0.47606 0.91924 0.75837 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12223 0.95468 0.25157 1.00000
  O2 O 0.37171 0.45453 0.25324 1.00000
  O3 O 0.87777 0.04532 0.74843 1.00000
  O4 O 0.62829 0.54547 0.74676 1.00000
  O5 O 0.82113 0.30856 0.05630 1.00000
  O6 O 0.68875 0.80650 0.43691 1.00000
  O7 O 0.18763 0.70203 0.56607 1.00000
  O8 O 0.32031 0.19124 0.94403 1.00000
  O9 O 0.17887 0.69144 0.94370 1.00000
  O10 O 0.31125 0.19350 0.56309 1.00000
  O11 O 0.81237 0.29797 0.43393 1.00000
  O12 O 0.67969 0.80876 0.05597 1.00000
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