Ho(RuO4)3

Alexandria ALEX

Alex-ID: agm046974313 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Ho(RuO4)3

Alex-ID

agm046974313

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

670.21

Å³

Cell a

9.1791

Cell b

9.1791

Cell c

10.6568

α angle

64.20

β angle

115.80

γ angle

120.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho(RuO4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0575

eV/atom

Formation energy

-1.6194

eV/atom

Corrected total energy

-235.6300

Raw total energy

-218.7750

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0054

DOS at Fermi level

22.6995

Total magnetisation

5.6984

μB

Additional Information

Prototype ID

AB3C12_288_spg167

Decomposition

Ho5(RuO6)2 RuO4 RuO2

Computed at

2025-02-01 06:49:43

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: agm046974313).

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 agm046974313
data_agm046974313
_cell_length_a     9.17911
_cell_length_b     9.17911
_cell_length_c     10.65684
_cell_angle_alpha  64.19910
_cell_angle_beta   115.80090
_cell_angle_gamma  120.36296
_cell_volume       670.20608
_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
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.54398 0.54398 0.25000 1.00000
  Ru2 Ru 0.74934 0.04466 0.75104 1.00000
  Ru3 Ru 0.04466 0.74934 0.74896 1.00000
  Ru4 Ru 0.95534 0.25066 0.25104 1.00000
  Ru5 Ru 0.25066 0.95534 0.24896 1.00000
  Ru6 Ru 0.45602 0.45602 0.75000 1.00000
  O1 O 0.03744 0.09044 0.36159 1.00000
  O2 O 0.65673 0.05742 0.86022 1.00000
  O3 O 0.96256 0.90956 0.63841 1.00000
  O4 O 0.55696 0.76083 0.14427 1.00000
  O5 O 0.84435 0.26113 0.64261 1.00000
  O6 O 0.08565 0.41332 0.13957 1.00000
  O7 O 0.76083 0.55696 0.35573 1.00000
  O8 O 0.58668 0.91435 0.63957 1.00000
  O9 O 0.91435 0.58668 0.86043 1.00000
  O10 O 0.26113 0.84435 0.85739 1.00000
  O11 O 0.05742 0.65673 0.63978 1.00000
  O12 O 0.90956 0.96256 0.86159 1.00000
  O13 O 0.09044 0.03744 0.13841 1.00000
  O14 O 0.41583 0.45916 0.36393 1.00000
  O15 O 0.73887 0.15565 0.14261 1.00000
  O16 O 0.94258 0.34327 0.36022 1.00000
  O17 O 0.15565 0.73887 0.35739 1.00000
  O18 O 0.45916 0.41583 0.13607 1.00000
  O19 O 0.54084 0.58417 0.86393 1.00000
  O20 O 0.34327 0.94258 0.13978 1.00000
  O21 O 0.23917 0.44304 0.64427 1.00000
  O22 O 0.41332 0.08565 0.36043 1.00000
  O23 O 0.44304 0.23917 0.85573 1.00000
  O24 O 0.58417 0.54084 0.63607 1.00000

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