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Dy(Er3Sc2)2

Alexandria ALEX

Alex-ID: agm003663396 · Space group: I-42m (#121)

Basic Information

Formula
Dy(Er3Sc2)2
Alex-ID
agm003663396
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
328.54
ų
Cell a
6.3182
Å
Cell b
6.3182
Å
Cell c
9.3644
Å
α angle
109.72
°
β angle
109.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Er3Sc2)2
Dy
1.00 · 9.1%
Er
6.00 · 54.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3253
eV/atom
Formation energy
0.3226
eV/atom
Corrected total energy
-53.7582
eV
Raw total energy
-53.7582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9825
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

DyEr15 DyEr5 Sc

Computed at

2022-04-08 14:12:10.923634

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: agm003663396).

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 agm003663396
data_agm003663396
_cell_length_a     6.31819
_cell_length_b     6.31819
_cell_length_c     9.36444
_cell_angle_alpha  109.71550
_cell_angle_beta   109.71550
_cell_angle_gamma  90.00000
_cell_volume       328.53755
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.86575 0.48925 0.35500 1.00000
  Er2 Er 0.48925 0.86575 0.35500 1.00000
  Er3 Er 0.51075 0.51075 0.64500 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Er5 Er 0.13425 0.13425 0.64500 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.04806 0.69761 0.74567 1.00000
  Sc2 Sc 0.95194 0.95194 0.25433 1.00000
  Sc3 Sc 0.69761 0.04806 0.74567 1.00000
  Sc4 Sc 0.30239 0.30239 0.25433 1.00000
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