Navigation

HEAS Data Platform · Materials Science Database

Dy3YSc

Alexandria ALEX

Alex-ID: agm005740407 · Space group: R3m (#160)

Basic Information

Formula
Dy3YSc
Alex-ID
agm005740407
Elements
3
Sites
5
Space group
R3m (#160)
Crystal system
trigonal
Volume
150.34
ų
Cell a
3.5019
Å
Cell b
3.5019
Å
Cell c
14.2990
Å
α angle
82.97
°
β angle
82.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YSc
Dy
3.00 · 60.0%
Y
1.00 · 20.0%
Sc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
0.0419
eV/atom
Corrected total energy
-26.3962
eV
Raw total energy
-26.3962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0914
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_7603_spg160

Decomposition

Dy5Y DyY5 Sc

Computed at

2023-07-05 17:36:06.693688

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: agm005740407).

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 agm005740407
data_agm005740407
_cell_length_a     3.50193
_cell_length_b     3.50193
_cell_length_c     14.29903
_cell_angle_alpha  82.96629
_cell_angle_beta   82.96629
_cell_angle_gamma  59.99999
_cell_volume       150.33732
_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 0.23708 0.23708 0.28877 1.00000
  Dy2 Dy 0.03093 0.03093 0.90722 1.00000
  Dy3 Dy 0.43281 0.43281 0.70157 1.00000
  Y1 Y 0.83459 0.83459 0.49624 1.00000
  Sc1 Sc 0.63396 0.63396 0.09812 1.00000
Get direct link