Navigation

HEAS Data Platform · Materials Science Database

Dy(InCu3)2

Alexandria ALEX

Alex-ID: agm003504166 · Space group: Immm (#71)

Basic Information

Formula
Dy(InCu3)2
Alex-ID
agm003504166
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.46
ų
Cell a
3.5448
Å
Cell b
7.4386
Å
Cell c
7.4386
Å
α angle
55.38
°
β angle
76.22
°
γ angle
76.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(InCu3)2
Dy
1.00 · 11.1%
In
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
0.0387
eV/atom
Corrected total energy
-34.7545
eV
Raw total energy
-34.7545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_98_spg71

Decomposition

DyInCu4 DyIn3 Cu

Computed at

2022-02-24 10:44:24.799123

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: agm003504166).

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 agm003504166
data_agm003504166
_cell_length_a     3.54479
_cell_length_b     7.43860
_cell_length_c     7.43860
_cell_angle_alpha  55.37983
_cell_angle_beta   76.21553
_cell_angle_gamma  76.21553
_cell_volume       155.45954
_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
  In1 In 0.86075 0.63925 0.63925 1.00000
  In2 In 0.13925 0.36075 0.36075 1.00000
  Cu1 Cu 0.67682 0.00559 0.64078 1.00000
  Cu2 Cu 0.32318 0.99441 0.35922 1.00000
  Cu3 Cu 0.32318 0.35922 0.99441 1.00000
  Cu4 Cu 0.50000 0.67615 0.32385 1.00000
  Cu5 Cu 0.50000 0.32385 0.67615 1.00000
  Cu6 Cu 0.67682 0.64078 0.00559 1.00000
Get direct link