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Dy6Ho8Ir

Alexandria ALEX

Alex-ID: agm072136341 · Space group: R-3 (#148)

Basic Information

Formula
Dy6Ho8Ir
Alex-ID
agm072136341
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
464.65
ų
Cell a
8.0703
Å
Cell b
8.0703
Å
Cell c
8.0703
Å
α angle
72.42
°
β angle
72.42
°
γ angle
72.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ho8Ir
Dy
6.00 · 40.0%
Ho
8.00 · 53.3%
Ir
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-74.4815
eV
Raw total energy
-74.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Dy5Ho Dy2Ho7 Ho3Ir

Computed at

2024-10-06 00:09:47.207354

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: agm072136341).

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 agm072136341
data_agm072136341
_cell_length_a     8.07032
_cell_length_b     8.07032
_cell_length_c     8.07032
_cell_angle_alpha  72.42209
_cell_angle_beta   72.42209
_cell_angle_gamma  72.42209
_cell_volume       464.65256
_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
  Dy1 Dy 0.17875 0.60672 0.45876 1.00000
  Dy2 Dy 0.45876 0.17875 0.60672 1.00000
  Dy3 Dy 0.60672 0.45876 0.17875 1.00000
  Dy4 Dy 0.82125 0.39328 0.54124 1.00000
  Dy5 Dy 0.54124 0.82125 0.39328 1.00000
  Dy6 Dy 0.39328 0.54124 0.82125 1.00000
  Ho1 Ho 0.25154 0.25154 0.25154 1.00000
  Ho2 Ho 0.74846 0.74846 0.74846 1.00000
  Ho3 Ho 0.88295 0.04347 0.33936 1.00000
  Ho4 Ho 0.33936 0.88295 0.04347 1.00000
  Ho5 Ho 0.04347 0.33936 0.88295 1.00000
  Ho6 Ho 0.11705 0.95653 0.66064 1.00000
  Ho7 Ho 0.66064 0.11705 0.95653 1.00000
  Ho8 Ho 0.95653 0.66064 0.11705 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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