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DyYSc3

Alexandria ALEX

Alex-ID: agm003705253 · Space group: C2/m (#12)

Basic Information

Formula
DyYSc3
Alex-ID
agm003705253
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.21
ų
Cell a
7.0860
Å
Cell b
7.6315
Å
Cell c
6.4561
Å
α angle
102.93
°
β angle
123.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYSc3
Dy
2.00 · 20.0%
Y
2.00 · 20.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
0.1745
eV/atom
Corrected total energy
-58.3780
eV
Raw total energy
-58.3780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
17.1250
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_6931_spg12

Decomposition

Dy5Y DyY5 Sc

Computed at

2022-04-17 15:07:16.614435

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: agm003705253).

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 agm003705253
data_agm003705253
_cell_length_a     7.08595
_cell_length_b     7.63146
_cell_length_c     6.45614
_cell_angle_alpha  102.92839
_cell_angle_beta   123.28310
_cell_angle_gamma  90.00000
_cell_volume       281.20981
_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 0.84915 0.99907 0.69830 1.00000
  Dy2 Dy 0.15085 0.00093 0.30170 1.00000
  Y1 Y 0.39007 0.77734 0.78013 1.00000
  Y2 Y 0.60993 0.22266 0.21987 1.00000
  Sc1 Sc 0.84660 0.66069 0.27623 1.00000
  Sc2 Sc 0.10159 0.38169 0.20317 1.00000
  Sc3 Sc 0.42963 0.66069 0.27623 1.00000
  Sc4 Sc 0.57037 0.33931 0.72377 1.00000
  Sc5 Sc 0.15340 0.33931 0.72377 1.00000
  Sc6 Sc 0.89841 0.61831 0.79683 1.00000
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