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Ho3Co7Ir2

Alexandria ALEX

Alex-ID: agm024705802 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Co7Ir2
Alex-ID
agm024705802
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.37
ų
Cell a
5.0403
Å
Cell b
5.0403
Å
Cell c
8.7783
Å
α angle
73.41
°
β angle
106.59
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Co7Ir2
Ho
3.00 · 25.0%
Co
7.00 · 58.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-0.2252
eV/atom
Corrected total energy
-84.0266
eV
Raw total energy
-84.0266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
18.6020
Total magnetisation
9.9016
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ho2Co17 HoCoIr Ho4Ir3

Computed at

2025-05-15 22:54:36

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: agm024705802).

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 agm024705802
data_agm024705802
_cell_length_a     5.04035
_cell_length_b     5.04035
_cell_length_c     8.77830
_cell_angle_alpha  73.41070
_cell_angle_beta   106.58930
_cell_angle_gamma  119.98274
_cell_volume       182.36773
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.85986 0.14014 0.58009 1.00000
  Ho3 Ho 0.14014 0.85986 0.41991 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.41324 0.08225 0.74512 1.00000
  Co3 Co 0.91775 0.58676 0.74512 1.00000
  Co4 Co 0.41427 0.58573 0.74505 1.00000
  Co5 Co 0.58676 0.91775 0.25488 1.00000
  Co6 Co 0.58573 0.41427 0.25495 1.00000
  Co7 Co 0.08225 0.41324 0.25488 1.00000
  Ir1 Ir 0.66610 0.33390 0.99817 1.00000
  Ir2 Ir 0.33390 0.66610 0.00183 1.00000
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