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Ho2Cu3Ru

Alexandria ALEX

Alex-ID: agm020131985 · Space group: Fmmm (#69)

Basic Information

Formula
Ho2Cu3Ru
Alex-ID
agm020131985
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
221.68
ų
Cell a
8.3946
Å
Cell b
8.0873
Å
Cell c
5.5709
Å
α angle
73.25
°
β angle
67.30
°
γ angle
39.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Cu3Ru
Ho
4.00 · 33.3%
Cu
6.00 · 50.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-63.7447
eV
Raw total energy
-63.7447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
9.0535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

HoCuRu HoCu2

Computed at

2025-04-13 20:22:20

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: agm020131985).

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 agm020131985
data_agm020131985
_cell_length_a     8.39465
_cell_length_b     8.08730
_cell_length_c     5.57087
_cell_angle_alpha  73.24967
_cell_angle_beta   67.29593
_cell_angle_gamma  39.45441
_cell_volume       221.68204
_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 0.25000 0.25000 0.25000 1.00000
  Ho2 Ho 0.25453 0.74547 0.74547 1.00000
  Ho3 Ho 0.75000 0.75000 0.75000 1.00000
  Ho4 Ho 0.74547 0.25453 0.25453 1.00000
  Cu1 Cu 0.83846 0.32586 0.67414 1.00000
  Cu2 Cu 0.67414 0.16154 0.83846 1.00000
  Cu3 Cu 0.16154 0.67414 0.32586 1.00000
  Cu4 Cu 0.32586 0.83846 0.16154 1.00000
  Cu5 Cu 0.16666 0.16666 0.83334 1.00000
  Cu6 Cu 0.83334 0.83334 0.16666 1.00000
  Ru1 Ru 0.66059 0.66059 0.33941 1.00000
  Ru2 Ru 0.33941 0.33941 0.66059 1.00000
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