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Ho2FeRu3

Alexandria ALEX

Alex-ID: agm034869397 · Space group: R-3m (#166)

Basic Information

Formula
Ho2FeRu3
Alex-ID
agm034869397
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.21
ų
Cell a
5.2032
Å
Cell b
5.2032
Å
Cell c
5.2032
Å
α angle
62.07
°
β angle
62.07
°
γ angle
62.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2FeRu3
Ho
2.00 · 33.3%
Fe
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2991
eV/atom
Corrected total energy
-47.2419
eV
Raw total energy
-47.2419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3875
Total magnetisation
1.9483
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ho2FeRu3

Computed at

2024-12-31 02:57:35

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: agm034869397).

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 agm034869397
data_agm034869397
_cell_length_a     5.20320
_cell_length_b     5.20320
_cell_length_c     5.20320
_cell_angle_alpha  62.06747
_cell_angle_beta   62.06747
_cell_angle_gamma  62.06747
_cell_volume       104.21284
_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 0.37483 0.37483 0.37483 1.00000
  Ho2 Ho 0.62517 0.62517 0.62517 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
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