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Dy(ErPd)3

Alexandria ALEX

Alex-ID: agm003545648 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Dy(ErPd)3
Alex-ID
agm003545648
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
165.13
ų
Cell a
5.9644
Å
Cell b
5.9935
Å
Cell c
5.9935
Å
α angle
109.57
°
β angle
109.37
°
γ angle
109.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(ErPd)3
Dy
1.00 · 14.3%
Er
3.00 · 42.9%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.7351
eV/atom
Corrected total energy
-39.0166
eV
Raw total energy
-39.0166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.4420
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C3_286_spg166

Decomposition

DyEr3Pd2 ErPd Dy3Pd

Computed at

2022-04-25 21:41:10.491365

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: agm003545648).

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 agm003545648
data_agm003545648
_cell_length_a     5.96435
_cell_length_b     5.99350
_cell_length_c     5.99350
_cell_angle_alpha  109.56951
_cell_angle_beta   109.37275
_cell_angle_gamma  109.37275
_cell_volume       165.13088
_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 0.56400 1.00000 1.00000 1.00000
  Er1 Er 0.42938 0.43284 0.43284 1.00000
  Er2 Er 0.99654 1.00000 0.56716 1.00000
  Er3 Er 0.99654 0.56716 1.00000 1.00000
  Pd1 Pd 0.99748 0.50195 0.50195 1.00000
  Pd2 Pd 0.49553 0.00000 0.49805 1.00000
  Pd3 Pd 0.49553 0.49805 0.00000 1.00000
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