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DyY2Sc3

Alexandria ALEX

Alex-ID: agm014600518 · Space group: C2/m (#12)

Basic Information

Formula
DyY2Sc3
Alex-ID
agm014600518
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.76
ų
Cell a
10.6295
Å
Cell b
10.6295
Å
Cell c
10.8042
Å
α angle
59.80
°
β angle
120.20
°
γ angle
161.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY2Sc3
Dy
2.00 · 16.7%
Y
4.00 · 33.3%
Sc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-72.7821
eV
Raw total energy
-72.7821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
17.2403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1030_spg12

Decomposition

Dy5Y DyY5 Sc

Computed at

2025-04-14 08:53:04

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: agm014600518).

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 agm014600518
data_agm014600518
_cell_length_a     10.62948
_cell_length_b     10.62948
_cell_length_c     10.80418
_cell_angle_alpha  59.79632
_cell_angle_beta   120.20368
_cell_angle_gamma  161.12113
_cell_volume       339.76172
_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 0.61341 0.38659 0.24586 1.00000
  Dy2 Dy 0.38659 0.61341 0.75414 1.00000
  Y1 Y 0.72867 0.27133 0.11002 1.00000
  Y2 Y 0.27133 0.72867 0.88998 1.00000
  Y3 Y 0.05701 0.94299 0.92344 1.00000
  Y4 Y 0.94299 0.05701 0.07656 1.00000
  Sc1 Sc 0.71852 0.28148 0.58900 1.00000
  Sc2 Sc 0.94464 0.05536 0.56233 1.00000
  Sc3 Sc 0.60647 0.39353 0.72075 1.00000
  Sc4 Sc 0.28148 0.71852 0.41100 1.00000
  Sc5 Sc 0.39353 0.60647 0.27925 1.00000
  Sc6 Sc 0.05536 0.94464 0.43767 1.00000
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