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HEAS Data Platform · Materials Science Database

Dy3UIr8

Alexandria ALEX

Alex-ID: agm005988560 · Space group: R3m (#160)

Basic Information

Formula
Dy3UIr8
Alex-ID
agm005988560
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
217.06
ų
Cell a
5.3569
Å
Cell b
5.3569
Å
Cell c
9.2655
Å
α angle
73.20
°
β angle
73.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3UIr8
Dy
3.00 · 25.0%
U
1.00 · 8.3%
Ir
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.7285
eV/atom
Corrected total energy
-104.7295
eV
Raw total energy
-104.7295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.1644
Total magnetisation
2.0800
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

UIr UIr3 DyIr2

Computed at

2023-09-08 00:42:23.462195

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: agm005988560).

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 agm005988560
data_agm005988560
_cell_length_a     5.35689
_cell_length_b     5.35689
_cell_length_c     9.26548
_cell_angle_alpha  73.19725
_cell_angle_beta   73.19725
_cell_angle_gamma  60.00000
_cell_volume       217.05603
_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 0.37428 0.37428 0.87715 1.00000
  Dy2 Dy 0.00097 0.00097 0.99709 1.00000
  Dy3 Dy 0.49912 0.49912 0.50265 1.00000
  U1 U 0.87577 0.87577 0.37269 1.00000
  Ir1 Ir 0.93391 0.43795 0.19018 1.00000
  Ir2 Ir 0.44051 0.93731 0.68488 1.00000
  Ir3 Ir 0.43795 0.43795 0.19018 1.00000
  Ir4 Ir 0.93731 0.93731 0.68488 1.00000
  Ir5 Ir 0.18737 0.18737 0.43789 1.00000
  Ir6 Ir 0.68755 0.68755 0.93735 1.00000
  Ir7 Ir 0.43795 0.93391 0.19018 1.00000
  Ir8 Ir 0.93731 0.44051 0.68488 1.00000
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