Ho2HfRu3

Alexandria ALEX

Alex-ID: agm033384385 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Ho2HfRu3

Alex-ID

agm033384385

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

444.11

Å³

Cell a

14.5174

Cell b

14.5174

Cell c

4.7080

α angle

90.00

β angle

90.00

γ angle

153.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho2HfRu3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0217

eV/atom

Formation energy

-0.5156

eV/atom

Corrected total energy

-200.1259

Raw total energy

-200.1259

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0100

DOS at Fermi level

11.9266

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

Ho4Ru3 HoHf2Ru3 HoRu2

Computed at

2025-04-14 06:48:36

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: agm033384385).

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 agm033384385
data_agm033384385
_cell_length_a     14.51735
_cell_length_b     14.51735
_cell_length_c     4.70801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.41082
_cell_volume       444.11196
_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 0.87501 0.12499 0.25000 1.00000
  Ho2 Ho 0.95819 0.04181 0.75000 1.00000
  Ho3 Ho 0.04181 0.95819 0.25000 1.00000
  Ho4 Ho 0.12499 0.87501 0.75000 1.00000
  Ho5 Ho 0.62509 0.37491 0.75000 1.00000
  Ho6 Ho 0.20816 0.79184 0.25000 1.00000
  Ho7 Ho 0.79184 0.20816 0.75000 1.00000
  Ho8 Ho 0.37491 0.62509 0.25000 1.00000
  Hf1 Hf 0.45916 0.54084 0.75000 1.00000
  Hf2 Hf 0.54084 0.45916 0.25000 1.00000
  Hf3 Hf 0.70860 0.29140 0.25000 1.00000
  Hf4 Hf 0.29140 0.70860 0.75000 1.00000
  Ru1 Ru 0.69573 0.77522 0.25000 1.00000
  Ru2 Ru 0.22478 0.30427 0.25000 1.00000
  Ru3 Ru 0.30427 0.22478 0.75000 1.00000
  Ru4 Ru 0.77522 0.69573 0.75000 1.00000
  Ru5 Ru 0.86363 0.61371 0.25000 1.00000
  Ru6 Ru 0.38629 0.13637 0.25000 1.00000
  Ru7 Ru 0.95499 0.53429 0.75000 1.00000
  Ru8 Ru 0.46571 0.04501 0.75000 1.00000
  Ru9 Ru 0.04501 0.46571 0.25000 1.00000
  Ru10 Ru 0.53429 0.95499 0.25000 1.00000
  Ru11 Ru 0.13637 0.38629 0.75000 1.00000
  Ru12 Ru 0.61371 0.86363 0.75000 1.00000

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