Y(RuO4)3

Alexandria ALEX

Alex-ID: agm044174154 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Y(RuO4)3

Alex-ID

agm044174154

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

677.46

Å³

Cell a

9.2252

Cell b

9.2252

Cell c

10.6817

α angle

64.11

β angle

115.89

γ angle

120.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y(RuO4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0565

eV/atom

Formation energy

-1.6113

eV/atom

Corrected total energy

-239.1391

Raw total energy

-222.2842

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0064

DOS at Fermi level

22.8673

Total magnetisation

5.7566

μB

Additional Information

Prototype ID

AB3C12_195_spg161

Decomposition

Y5(RuO6)2 RuO4 RuO2

Computed at

2025-01-01 20:21:33

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: agm044174154).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm044174154
data_agm044174154
_cell_length_a     9.22519
_cell_length_b     9.22519
_cell_length_c     10.68175
_cell_angle_alpha  64.10607
_cell_angle_beta   115.89393
_cell_angle_gamma  120.41486
_cell_volume       677.46465
_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 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.54232 0.54232 0.25000 1.00000
  Ru2 Ru 0.04258 0.74902 0.74904 1.00000
  Ru3 Ru 0.74902 0.04258 0.75096 1.00000
  Ru4 Ru 0.25098 0.95742 0.24904 1.00000
  Ru5 Ru 0.95742 0.25098 0.25096 1.00000
  Ru6 Ru 0.45768 0.45768 0.75000 1.00000
  O1 O 0.09177 0.03956 0.13788 1.00000
  O2 O 0.05480 0.65581 0.64081 1.00000
  O3 O 0.90823 0.96044 0.86212 1.00000
  O4 O 0.75845 0.55498 0.35436 1.00000
  O5 O 0.25835 0.84434 0.85669 1.00000
  O6 O 0.41227 0.08670 0.36093 1.00000
  O7 O 0.55498 0.75845 0.14564 1.00000
  O8 O 0.91330 0.58773 0.86093 1.00000
  O9 O 0.58773 0.91330 0.63907 1.00000
  O10 O 0.84434 0.25835 0.64331 1.00000
  O11 O 0.65581 0.05480 0.85919 1.00000
  O12 O 0.96044 0.90823 0.63788 1.00000
  O13 O 0.03956 0.09177 0.36212 1.00000
  O14 O 0.45663 0.41580 0.13524 1.00000
  O15 O 0.15566 0.74165 0.35669 1.00000
  O16 O 0.34419 0.94520 0.14081 1.00000
  O17 O 0.74165 0.15566 0.14331 1.00000
  O18 O 0.41580 0.45663 0.36476 1.00000
  O19 O 0.58420 0.54337 0.63524 1.00000
  O20 O 0.94520 0.34419 0.35919 1.00000
  O21 O 0.44502 0.24155 0.85436 1.00000
  O22 O 0.08670 0.41227 0.13907 1.00000
  O23 O 0.24155 0.44502 0.64564 1.00000
  O24 O 0.54337 0.58420 0.86476 1.00000

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