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Dy3(ErSc)2

Alexandria ALEX

Alex-ID: agm017238629 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Dy3(ErSc)2
Alex-ID
agm017238629
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
205.58
ų
Cell a
19.3106
Å
Cell b
19.3106
Å
Cell c
19.3106
Å
α angle
10.45
°
β angle
10.45
°
γ angle
10.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ErSc)2
Dy
3.00 · 42.9%
Er
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
0.0505
eV/atom
Corrected total energy
-35.2468
eV
Raw total energy
-35.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.2171
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

A2B2C3_797_spg164

Decomposition

Dy5Er4 Dy7Er2 Sc

Computed at

2025-06-27 22:31:52

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: agm017238629).

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 agm017238629
data_agm017238629
_cell_length_a     19.31057
_cell_length_b     19.31057
_cell_length_c     19.31057
_cell_angle_alpha  10.44644
_cell_angle_beta   10.44644
_cell_angle_gamma  10.44644
_cell_volume       205.58467
_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 0.90250 0.90250 0.90250 1.00000
  Dy2 Dy 0.81020 0.81020 0.81020 1.00000
  Dy3 Dy 0.32920 0.32920 0.32920 1.00000
  Er1 Er 0.71212 0.71212 0.71212 1.00000
  Er2 Er 0.09419 0.09419 0.09419 1.00000
  Sc1 Sc 0.61607 0.61607 0.61607 1.00000
  Sc2 Sc 0.52322 0.52322 0.52322 1.00000
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