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DyHo3Ir4

Alexandria ALEX

Alex-ID: agm035458567 · Space group: R-3m (#166)

Basic Information

Formula
DyHo3Ir4
Alex-ID
agm035458567
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.40
ų
Cell a
8.3684
Å
Cell b
8.3684
Å
Cell c
8.3684
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo3Ir4
Dy
1.00 · 12.5%
Ho
3.00 · 37.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.8374
eV/atom
Corrected total energy
-60.4822
eV
Raw total energy
-60.4822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.8650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1272_spg12

Decomposition

DyHo5Ir6 DyHo2Ir3

Computed at

2024-11-07 06:54:11.799944

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: agm035458567).

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 agm035458567
data_agm035458567
_cell_length_a     8.36843
_cell_length_b     8.36843
_cell_length_c     8.36843
_cell_angle_alpha  33.54583
_cell_angle_beta   33.54583
_cell_angle_gamma  33.54583
_cell_volume       159.40245
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.75014 0.75014 0.75014 1.00000
  Ho2 Ho 0.24986 0.24986 0.24986 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.37525 0.37525 0.37525 1.00000
  Ir2 Ir 0.87475 0.87475 0.87475 1.00000
  Ir3 Ir 0.12525 0.12525 0.12525 1.00000
  Ir4 Ir 0.62475 0.62475 0.62475 1.00000
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