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Dy3Er4Sc3

Alexandria ALEX

Alex-ID: agm005688003 · Space group: Amm2 (#38)

Basic Information

Formula
Dy3Er4Sc3
Alex-ID
agm005688003
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
292.57
ų
Cell a
3.5963
Å
Cell b
9.0197
Å
Cell c
9.0197
Å
α angle
90.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er4Sc3
Dy
3.00 · 30.0%
Er
4.00 · 40.0%
Sc
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-50.1956
eV
Raw total energy
-50.1956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
8.2749
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Dy5Er4 DyEr5 Sc

Computed at

2023-06-29 09:07:39.753562

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: agm005688003).

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 agm005688003
data_agm005688003
_cell_length_a     3.59629
_cell_length_b     9.01975
_cell_length_c     9.01975
_cell_angle_alpha  90.49637
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.56799
_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 0.00000 0.50246 0.00171 1.00000
  Dy2 Dy 0.00000 0.99829 0.49754 1.00000
  Dy3 Dy 0.50000 0.17016 0.82984 1.00000
  Er1 Er 0.00000 0.63012 0.36988 1.00000
  Er2 Er 0.00000 0.37761 0.62239 1.00000
  Er3 Er 0.00000 0.86436 0.87569 1.00000
  Er4 Er 0.00000 0.12431 0.13564 1.00000
  Sc1 Sc 0.50000 0.82945 0.17055 1.00000
  Sc2 Sc 0.50000 0.33231 0.32908 1.00000
  Sc3 Sc 0.50000 0.67092 0.66769 1.00000
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