Navigation

HEAS Data Platform · Materials Science Database

Dy(H2Ir)2

Alexandria ALEX

Alex-ID: agm007290865 · Space group: I4_1/a (#88)

Basic Information

Formula
Dy(H2Ir)2
Alex-ID
agm007290865
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
133.90
ų
Cell a
5.7838
Å
Cell b
5.7838
Å
Cell c
5.7838
Å
α angle
121.35
°
β angle
121.35
°
γ angle
87.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(H2Ir)2
Dy
2.00 · 14.3%
H
8.00 · 57.1%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2455
eV/atom
Formation energy
-0.3239
eV/atom
Corrected total energy
-75.1042
eV
Raw total energy
-75.1042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_932_spg141

Decomposition

DyH6Ir Ir DyIr2

Computed at

2024-03-15 17:30:14.972417

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: agm007290865).

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 agm007290865
data_agm007290865
_cell_length_a     5.78380
_cell_length_b     5.78380
_cell_length_c     5.78380
_cell_angle_alpha  121.34952
_cell_angle_beta   121.34952
_cell_angle_gamma  87.67803
_cell_volume       133.90219
_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 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  H1 H 0.87010 0.91262 0.38419 1.00000
  H2 H 0.87990 0.33738 0.11581 1.00000
  H3 H 0.08738 0.47157 0.95749 1.00000
  H4 H 0.52843 0.48592 0.61581 1.00000
  H5 H 0.51408 0.12990 0.04251 1.00000
  H6 H 0.66262 0.77843 0.54251 1.00000
  H7 H 0.22157 0.76408 0.88419 1.00000
  H8 H 0.23592 0.12010 0.45749 1.00000
  Ir1 Ir 0.87500 0.62500 0.75000 1.00000
  Ir2 Ir 0.37500 0.12500 0.25000 1.00000
  Ir3 Ir 0.87500 0.12500 0.25000 1.00000
  Ir4 Ir 0.87500 0.12500 0.75000 1.00000
Get direct link