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Dy2Sc3Cu4

Alexandria ALEX

Alex-ID: agm005682397 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy2Sc3Cu4
Alex-ID
agm005682397
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
366.82
ų
Cell a
7.8339
Å
Cell b
7.0610
Å
Cell c
7.0099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Sc3Cu4
Dy
4.00 · 22.2%
Sc
6.00 · 33.3%
Cu
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.1714
eV/atom
Corrected total energy
-92.7692
eV
Raw total energy
-92.7692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Sc2Cu ScCu DyCu

Computed at

2023-06-28 06:24:56.012385

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: agm005682397).

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 agm005682397
data_agm005682397
_cell_length_a     7.83389
_cell_length_b     7.06096
_cell_length_c     7.00990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.91044
_cell_volume       366.82263
_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 0.58783 0.19397 0.33345 1.00000
  Dy2 Dy 0.91217 0.80603 0.83345 1.00000
  Dy3 Dy 0.41217 0.80603 0.66655 1.00000
  Dy4 Dy 0.08783 0.19397 0.16655 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.75014 0.24329 0.84543 1.00000
  Sc4 Sc 0.74986 0.75671 0.34543 1.00000
  Sc5 Sc 0.24986 0.75671 0.15457 1.00000
  Sc6 Sc 0.25014 0.24329 0.65457 1.00000
  Cu1 Cu 0.88787 0.09442 0.54777 1.00000
  Cu2 Cu 0.61213 0.90558 0.04777 1.00000
  Cu3 Cu 0.11213 0.90558 0.45223 1.00000
  Cu4 Cu 0.38787 0.09442 0.95223 1.00000
  Cu5 Cu 0.88447 0.51381 0.12831 1.00000
  Cu6 Cu 0.61553 0.48619 0.62831 1.00000
  Cu7 Cu 0.11553 0.48619 0.87169 1.00000
  Cu8 Cu 0.38447 0.51381 0.37169 1.00000
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