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Dy4Y4Sc

Alexandria ALEX

Alex-ID: agm003596433 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy4Y4Sc
Alex-ID
agm003596433
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
278.81
ų
Cell a
4.9717
Å
Cell b
7.8905
Å
Cell c
7.8905
Å
α angle
84.30
°
β angle
71.64
°
γ angle
71.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y4Sc
Dy
4.00 · 44.4%
Y
4.00 · 44.4%
Sc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
0.0354
eV/atom
Corrected total energy
-50.2797
eV
Raw total energy
-50.2797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7790
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Dy5Y DyY5 Sc

Computed at

2022-04-05 23:44:08.586698

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: agm003596433).

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 agm003596433
data_agm003596433
_cell_length_a     4.97172
_cell_length_b     7.89046
_cell_length_c     7.89046
_cell_angle_alpha  84.30376
_cell_angle_beta   71.63637
_cell_angle_gamma  71.63637
_cell_volume       278.81314
_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 0.66746 0.33259 0.33250 1.00000
  Dy2 Dy 0.33254 0.66741 0.66750 1.00000
  Dy3 Dy 0.99995 0.66750 0.33259 1.00000
  Dy4 Dy 0.00005 0.33250 0.66741 1.00000
  Y1 Y 0.66454 0.67103 0.99989 1.00000
  Y2 Y 0.33546 0.32897 0.00011 1.00000
  Y3 Y 0.66443 0.00011 0.67103 1.00000
  Y4 Y 0.33557 0.99989 0.32897 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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