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Dy3(ErSc)2

Alexandria ALEX

Alex-ID: agm017170126 · Space group: R3m (#160)

Basic Information

Formula
Dy3(ErSc)2
Alex-ID
agm017170126
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
204.35
ų
Cell a
3.4902
Å
Cell b
3.4902
Å
Cell c
19.4764
Å
α angle
84.86
°
β angle
95.14
°
γ angle
120.01
°

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
0.0354
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-35.3710
eV
Raw total energy
-35.3710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.2742
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A2B2C3_815_spg166

Decomposition

Dy5Er4 Dy7Er2 Sc

Computed at

2025-06-27 08:06:40

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: agm017170126).

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 agm017170126
data_agm017170126
_cell_length_a     3.49015
_cell_length_b     3.49015
_cell_length_c     19.47636
_cell_angle_alpha  84.86143
_cell_angle_beta   95.13857
_cell_angle_gamma  120.00621
_cell_volume       204.34566
_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 0.09128 0.90872 0.07388 1.00000
  Dy2 Dy 0.70960 0.29040 0.92567 1.00000
  Dy3 Dy 0.89904 0.10096 0.49939 1.00000
  Er1 Er 0.32633 0.67367 0.77774 1.00000
  Er2 Er 0.80688 0.19312 0.22257 1.00000
  Sc1 Sc 0.51932 0.48068 0.36080 1.00000
  Sc2 Sc 0.61332 0.38668 0.63994 1.00000
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