Navigation

HEAS Data Platform · Materials Science Database

Dy5ErPd6

Alexandria ALEX

Alex-ID: agm006113071 · Space group: Cmmm (#65)

Basic Information

Formula
Dy5ErPd6
Alex-ID
agm006113071
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.72
ų
Cell a
5.0091
Å
Cell b
6.8732
Å
Cell c
7.8825
Å
α angle
90.00
°
β angle
71.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5ErPd6
Dy
5.00 · 41.7%
Pd
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.8901
eV/atom
Corrected total energy
-69.4201
eV
Raw total energy
-69.4201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.6649
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

ErPd DyPd

Computed at

2023-09-18 00:53:48.797549

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: agm006113071).

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 agm006113071
data_agm006113071
_cell_length_a     5.00905
_cell_length_b     6.87321
_cell_length_c     7.88246
_cell_angle_alpha  89.99993
_cell_angle_beta   71.74128
_cell_angle_gamma  89.99968
_cell_volume       257.71591
_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 0.66674 0.50000 0.66649 1.00000
  Dy2 Dy 0.33346 1.00000 0.33301 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66654 0.00000 0.66699 1.00000
  Dy5 Dy 0.33326 0.50000 0.33351 1.00000
  Pd1 Pd 0.83458 0.75082 0.33081 1.00000
  Pd2 Pd 0.83457 0.24918 0.33081 1.00000
  Pd3 Pd 0.50000 0.24766 1.00000 1.00000
  Pd4 Pd 0.50000 0.75234 0.00000 1.00000
  Pd5 Pd 0.16543 0.75082 0.66919 1.00000
  Pd6 Pd 0.16542 0.24918 0.66919 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link