Navigation

HEAS Data Platform · Materials Science Database

Ho3Co3Ru

Alexandria ALEX

Alex-ID: agm005932002 · Space group: Cmcm (#63)

Basic Information

Formula
Ho3Co3Ru
Alex-ID
agm005932002
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
259.08
ų
Cell a
4.1120
Å
Cell b
5.4309
Å
Cell c
12.5345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Co3Ru
Ho
6.00 · 42.9%
Co
6.00 · 42.9%
Ru
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.2471
eV/atom
Corrected total energy
-92.2249
eV
Raw total energy
-92.2249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
11.6825
Total magnetisation
4.7135
μB

Additional Information

Prototype ID

AB3C3_621_spg63

Decomposition

HoCo2 Ho2Ru Ho4Ru3

Computed at

2023-08-04 20:57:16.335145

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: agm005932002).

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 agm005932002
data_agm005932002
_cell_length_a     4.11195
_cell_length_b     5.43091
_cell_length_c     12.53451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.24510
_cell_volume       259.08317
_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 0.22107 0.44215 0.89536 1.00000
  Ho2 Ho 0.77893 0.55785 0.10464 1.00000
  Ho3 Ho 0.22107 0.44215 0.60464 1.00000
  Ho4 Ho 0.77893 0.55785 0.39536 1.00000
  Ho5 Ho 0.51213 0.02426 0.75000 1.00000
  Ho6 Ho 0.48787 0.97574 0.25000 1.00000
  Co1 Co 0.93077 0.86154 0.90913 1.00000
  Co2 Co 0.06923 0.13846 0.09087 1.00000
  Co3 Co 0.93077 0.86154 0.59087 1.00000
  Co4 Co 0.06923 0.13846 0.40913 1.00000
  Co5 Co 0.81464 0.62929 0.75000 1.00000
  Co6 Co 0.18536 0.37071 0.25000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
Get direct link