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Dy2Y8Sc3

Alexandria ALEX

Alex-ID: agm005602548 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2Y8Sc3
Alex-ID
agm005602548
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
409.52
ų
Cell a
5.5280
Å
Cell b
7.5416
Å
Cell c
10.5220
Å
α angle
111.00
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y8Sc3
Dy
2.00 · 15.4%
Y
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2382
eV/atom
Formation energy
0.2347
eV/atom
Corrected total energy
-76.8552
eV
Raw total energy
-76.8552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5389
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_457_spg12

Decomposition

Dy5Y DyY5 Sc

Computed at

2023-06-16 09:14:31.908146

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: agm005602548).

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 agm005602548
data_agm005602548
_cell_length_a     5.52797
_cell_length_b     7.54155
_cell_length_c     10.52200
_cell_angle_alpha  111.00018
_cell_angle_beta   90.02599
_cell_angle_gamma  90.00000
_cell_volume       409.52104
_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 0.50070 0.76055 0.52110 1.00000
  Dy2 Dy 0.49930 0.23945 0.47890 1.00000
  Y1 Y 0.99937 0.33324 0.66649 1.00000
  Y2 Y 0.00063 0.66676 0.33351 1.00000
  Y3 Y 0.00013 0.87366 0.74732 1.00000
  Y4 Y 0.99987 0.12634 0.25268 1.00000
  Y5 Y 0.50028 0.81113 0.20220 1.00000
  Y6 Y 0.50028 0.39107 0.20220 1.00000
  Y7 Y 0.49972 0.60893 0.79780 1.00000
  Y8 Y 0.49972 0.18887 0.79780 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 1.00000 0.29166 0.00000 1.00000
  Sc3 Sc 0.00000 0.70834 1.00000 1.00000
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