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Dy2HoIr

Alexandria ALEX

Alex-ID: agm005708708 · Space group: Pnma (#62)

Basic Information

Formula
Dy2HoIr
Alex-ID
agm005708708
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
426.85
ų
Cell a
6.3714
Å
Cell b
7.2085
Å
Cell c
9.2939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2HoIr
Dy
8.00 · 50.0%
Ho
4.00 · 25.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.5847
eV/atom
Corrected total energy
-99.9438
eV
Raw total energy
-99.9438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
16.7118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

DyHo2Ir Dy3Ir

Computed at

2023-07-12 00:07:42.949242

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: agm005708708).

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 agm005708708
data_agm005708708
_cell_length_a     6.37143
_cell_length_b     7.20847
_cell_length_c     9.29393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.85400
_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 0.17452 0.67743 0.06281 1.00000
  Dy2 Dy 0.32548 0.17743 0.43719 1.00000
  Dy3 Dy 0.82548 0.32257 0.56281 1.00000
  Dy4 Dy 0.67452 0.82257 0.93719 1.00000
  Dy5 Dy 0.82548 0.32257 0.93719 1.00000
  Dy6 Dy 0.67452 0.82257 0.56281 1.00000
  Dy7 Dy 0.17452 0.67743 0.43719 1.00000
  Dy8 Dy 0.32548 0.17743 0.06281 1.00000
  Ho1 Ho 0.63232 0.53442 0.25000 1.00000
  Ho2 Ho 0.86768 0.03442 0.25000 1.00000
  Ho3 Ho 0.36768 0.46558 0.75000 1.00000
  Ho4 Ho 0.13232 0.96558 0.75000 1.00000
  Ir1 Ir 0.04512 0.38366 0.25000 1.00000
  Ir2 Ir 0.45488 0.88366 0.25000 1.00000
  Ir3 Ir 0.95488 0.61634 0.75000 1.00000
  Ir4 Ir 0.54512 0.11634 0.75000 1.00000
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