Navigation

HEAS Data Platform · Materials Science Database

Dy3Y8Sc

Alexandria ALEX

Alex-ID: agm006002986 · Space group: I-42m (#121)

Basic Information

Formula
Dy3Y8Sc
Alex-ID
agm006002986
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
426.53
ų
Cell a
8.3651
Å
Cell b
8.3651
Å
Cell c
8.3651
Å
α angle
93.82
°
β angle
117.82
°
γ angle
117.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y8Sc
Dy
3.00 · 25.0%
Y
8.00 · 66.7%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.6336
eV/atom
Formation energy
0.6298
eV/atom
Corrected total energy
-64.2900
eV
Raw total energy
-64.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.3664
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Dy5Y DyY5 Sc

Computed at

2023-09-12 14:01:21

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: agm006002986).

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 agm006002986
data_agm006002986
_cell_length_a     8.36514
_cell_length_b     8.36514
_cell_length_c     8.36514
_cell_angle_alpha  93.82254
_cell_angle_beta   117.81815
_cell_angle_gamma  117.81815
_cell_volume       426.53264
_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 0.50000 0.75000 0.25000 1.00000
  Dy2 Dy 0.50000 0.25000 0.75000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.46739 0.20611 0.20611 1.00000
  Y2 Y 0.53261 0.73872 0.73872 1.00000
  Y3 Y 1.00000 0.79389 0.26128 1.00000
  Y4 Y 1.00000 0.26128 0.79389 1.00000
  Y5 Y 0.25677 0.36634 0.36634 1.00000
  Y6 Y 0.74323 0.10956 0.10956 1.00000
  Y7 Y 1.00000 0.63366 0.89044 1.00000
  Y8 Y 1.00000 0.89044 0.63366 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link