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Dy3YSc2

Alexandria ALEX

Alex-ID: agm005599403 · Space group: Cmcm (#63)

Basic Information

Formula
Dy3YSc2
Alex-ID
agm005599403
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
376.35
ų
Cell a
5.4424
Å
Cell b
8.6238
Å
Cell c
8.6238
Å
α angle
111.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YSc2
Dy
6.00 · 50.0%
Y
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2999
eV/atom
Formation energy
0.2984
eV/atom
Corrected total energy
-62.2941
eV
Raw total energy
-62.2941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
22.1043
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_1045_spg63

Decomposition

Dy5Y DyY5 Sc

Computed at

2023-08-24 18:36:13.700207

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: agm005599403).

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 agm005599403
data_agm005599403
_cell_length_a     5.44238
_cell_length_b     8.62375
_cell_length_c     8.62376
_cell_angle_alpha  111.58986
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.34926
_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 0.99299 0.88951 0.37414 1.00000
  Dy2 Dy 0.49299 0.62586 0.11048 1.00000
  Dy3 Dy 0.99299 0.37414 0.88951 1.00000
  Dy4 Dy 0.49299 0.11048 0.62586 1.00000
  Dy5 Dy 0.49302 0.90652 0.90652 1.00000
  Dy6 Dy 0.99302 0.09348 0.09348 1.00000
  Y1 Y 0.99301 0.72367 0.72367 1.00000
  Y2 Y 0.49301 0.27633 0.27633 1.00000
  Sc1 Sc 0.49300 0.70008 0.48762 1.00000
  Sc2 Sc 0.99300 0.51238 0.29992 1.00000
  Sc3 Sc 0.49300 0.48762 0.70008 1.00000
  Sc4 Sc 0.99300 0.29992 0.51238 1.00000
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