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Dy2Ho3TmIr6

Alexandria ALEX

Alex-ID: agm045207453 · Space group: Immm (#71)

Basic Information

Formula
Dy2Ho3TmIr6
Alex-ID
agm045207453
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.47
ų
Cell a
8.2413
Å
Cell b
8.2413
Å
Cell c
7.2108
Å
α angle
64.08
°
β angle
115.92
°
γ angle
146.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho3TmIr6
Dy
2.00 · 16.7%
Ho
3.00 · 25.0%
Tm
1.00 · 8.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.8408
eV/atom
Corrected total energy
-90.6702
eV
Raw total energy
-90.6702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
4.9928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_319_spg12

Decomposition

Dy2TmIr3 HoTm2Ir3 DyHo2Ir3

Computed at

2025-01-20 16:47:51

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: agm045207453).

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 agm045207453
data_agm045207453
_cell_length_a     8.24126
_cell_length_b     8.24126
_cell_length_c     7.21077
_cell_angle_alpha  64.08227
_cell_angle_beta   115.91773
_cell_angle_gamma  146.98960
_cell_volume       237.47237
_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 0.66637 0.33363 0.16632 1.00000
  Dy2 Dy 0.33363 0.66637 0.83368 1.00000
  Ho1 Ho 0.33362 0.66638 0.33362 1.00000
  Ho2 Ho 0.66638 0.33362 0.66638 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.83409 0.16591 0.08552 1.00000
  Ir2 Ir 0.50002 0.49998 0.25282 1.00000
  Ir3 Ir 0.16591 0.83409 0.91448 1.00000
  Ir4 Ir 0.16593 0.83407 0.41734 1.00000
  Ir5 Ir 0.49998 0.50002 0.74718 1.00000
  Ir6 Ir 0.83407 0.16593 0.58266 1.00000
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