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Dy2PdRh3

Alexandria ALEX

Alex-ID: agm034334292 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Dy2PdRh3
Alex-ID
agm034334292
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
218.51
ų
Cell a
5.3593
Å
Cell b
5.3593
Å
Cell c
8.7848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PdRh3
Dy
4.00 · 33.3%
Pd
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.6967
eV/atom
Corrected total energy
-81.2697
eV
Raw total energy
-81.2697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1725
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

DyPd2 DyRh2

Computed at

2025-04-14 06:18:48

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: agm034334292).

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 agm034334292
data_agm034334292
_cell_length_a     5.35926
_cell_length_b     5.35926
_cell_length_c     8.78475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       218.50958
_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 0.66667 0.33333 0.43218 1.00000
  Dy2 Dy 0.33333 0.66667 0.56782 1.00000
  Dy3 Dy 0.33333 0.66667 0.93218 1.00000
  Dy4 Dy 0.66667 0.33333 0.06782 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16943 0.33886 0.25000 1.00000
  Rh2 Rh 0.33886 0.16943 0.75000 1.00000
  Rh3 Rh 0.83057 0.66114 0.75000 1.00000
  Rh4 Rh 0.16943 0.83057 0.25000 1.00000
  Rh5 Rh 0.83057 0.16943 0.75000 1.00000
  Rh6 Rh 0.66114 0.83057 0.25000 1.00000
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