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Dy3(Y2Sc)2

Alexandria ALEX

Alex-ID: agm003336736 · Space group: Cccm (#66)

Basic Information

Formula
Dy3(Y2Sc)2
Alex-ID
agm003336736
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
544.49
ų
Cell a
6.8568
Å
Cell b
9.6171
Å
Cell c
9.6171
Å
α angle
59.16
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(Y2Sc)2
Dy
6.00 · 33.3%
Y
8.00 · 44.4%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
0.0701
eV/atom
Corrected total energy
-103.3904
eV
Raw total energy
-103.3904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.0288
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Dy5Y DyY5 Sc

Computed at

2022-02-02 03:57:00.844069

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: agm003336736).

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 agm003336736
data_agm003336736
_cell_length_a     6.85678
_cell_length_b     9.61709
_cell_length_c     9.61709
_cell_angle_alpha  59.15727
_cell_angle_beta   90.02458
_cell_angle_gamma  90.02458
_cell_volume       544.48627
_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 0.75002 0.17449 0.17443 1.00000
  Dy2 Dy 0.74998 0.82557 0.82551 1.00000
  Dy3 Dy 0.24998 0.82551 0.82557 1.00000
  Dy4 Dy 0.25002 0.17443 0.17449 1.00000
  Dy5 Dy 0.25000 0.50003 0.49997 1.00000
  Dy6 Dy 0.75000 0.49997 0.50003 1.00000
  Y1 Y 0.50001 0.84883 0.18389 1.00000
  Y2 Y 0.99999 0.81611 0.15117 1.00000
  Y3 Y 0.49999 0.15117 0.81611 1.00000
  Y4 Y 0.00001 0.18389 0.84883 1.00000
  Y5 Y 0.00009 0.16595 0.51457 1.00000
  Y6 Y 0.49991 0.48543 0.83405 1.00000
  Y7 Y 0.99991 0.83405 0.48543 1.00000
  Y8 Y 0.50009 0.51457 0.16595 1.00000
  Sc1 Sc 0.50009 0.16685 0.48403 1.00000
  Sc2 Sc 0.99991 0.51597 0.83315 1.00000
  Sc3 Sc 0.49991 0.83315 0.51597 1.00000
  Sc4 Sc 0.00009 0.48403 0.16685 1.00000
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