Navigation

HEAS Data Platform · Materials Science Database

Dy3Al2In3

Alexandria ALEX

Alex-ID: agm005580353 · Space group: Cmcm (#63)

Basic Information

Formula
Dy3Al2In3
Alex-ID
agm005580353
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
393.94
ų
Cell a
4.5392
Å
Cell b
6.0558
Å
Cell c
15.4576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Al2In3
Dy
6.00 · 37.5%
Al
4.00 · 25.0%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-65.7951
eV
Raw total energy
-65.7951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
13.7546
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Dy3In5 DyAl2 DyIn

Computed at

2023-06-05 09:26:24.275344

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: agm005580353).

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 agm005580353
data_agm005580353
_cell_length_a     4.53925
_cell_length_b     6.05578
_cell_length_c     15.45761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.01110
_cell_volume       393.93866
_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 0.92711 0.85422 0.38716 1.00000
  Dy2 Dy 0.07289 0.14578 0.88716 1.00000
  Dy3 Dy 0.92711 0.85422 0.11284 1.00000
  Dy4 Dy 0.07289 0.14578 0.61284 1.00000
  Dy5 Dy 0.65269 0.30538 0.25000 1.00000
  Dy6 Dy 0.34731 0.69462 0.75000 1.00000
  Al1 Al 0.78549 0.57098 0.88617 1.00000
  Al2 Al 0.21451 0.42902 0.38617 1.00000
  Al3 Al 0.78549 0.57098 0.61383 1.00000
  Al4 Al 0.21451 0.42902 0.11383 1.00000
  In1 In 0.62468 0.24937 0.46268 1.00000
  In2 In 0.37532 0.75063 0.96268 1.00000
  In3 In 0.62468 0.24937 0.03732 1.00000
  In4 In 0.37532 0.75063 0.53732 1.00000
  In5 In 0.37504 0.75008 0.25000 1.00000
  In6 In 0.62496 0.24992 0.75000 1.00000
Get direct link