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PrDy2Au3

Alexandria ALEX

Alex-ID: agm018978084 · Space group: P-1 (#2)

Basic Information

Formula
PrDy2Au3
Alex-ID
agm018978084
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.75
ų
Cell a
5.8724
Å
Cell b
6.0824
Å
Cell c
8.9710
Å
α angle
82.98
°
β angle
73.91
°
γ angle
78.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2Au3
Pr
2.00 · 16.7%
Dy
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.8387
eV/atom
Corrected total energy
-57.7117
eV
Raw total energy
-57.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
8.2391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_181_spg2

Decomposition

DyAu PrAu

Computed at

2025-04-15 08:23:21

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: agm018978084).

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 agm018978084
data_agm018978084
_cell_length_a     5.87241
_cell_length_b     6.08240
_cell_length_c     8.97100
_cell_angle_alpha  82.98184
_cell_angle_beta   73.90544
_cell_angle_gamma  78.31674
_cell_volume       300.74786
_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
  Pr1 Pr 0.71566 0.54956 0.29328 1.00000
  Pr2 Pr 0.28434 0.45044 0.70672 1.00000
  Dy1 Dy 0.27331 0.79389 0.03467 1.00000
  Dy2 Dy 0.72807 0.88136 0.62857 1.00000
  Dy3 Dy 0.27193 0.11864 0.37143 1.00000
  Dy4 Dy 0.72669 0.20611 0.96533 1.00000
  Au1 Au 0.17954 0.96776 0.71974 1.00000
  Au2 Au 0.82046 0.03224 0.28026 1.00000
  Au3 Au 0.83481 0.35787 0.61513 1.00000
  Au4 Au 0.81795 0.69660 0.94054 1.00000
  Au5 Au 0.18205 0.30340 0.05946 1.00000
  Au6 Au 0.16519 0.64213 0.38487 1.00000
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