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PrDy6

Alexandria ALEX

Alex-ID: agm005406617 · Space group: Im-3m (#229)

Basic Information

Formula
PrDy6
Alex-ID
agm005406617
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
260.62
ų
Cell a
6.9696
Å
Cell b
6.9696
Å
Cell c
6.9696
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy6
Pr
1.00 · 14.3%
Dy
6.00 · 85.7%

Energy & Stability

Energy above hull
1.3808
eV/atom
Formation energy
1.3780
eV/atom
Corrected total energy
-22.7602
eV
Raw total energy
-22.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5558
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

PrDy5 Dy

Computed at

2022-12-15 19:48:44.278672

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: agm005406617).

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 agm005406617
data_agm005406617
_cell_length_a     6.96962
_cell_length_b     6.96962
_cell_length_c     6.96962
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       260.61833
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.50000 0.75000 0.25000 1.00000
  Dy3 Dy 0.25000 0.50000 0.75000 1.00000
  Dy4 Dy 0.75000 0.25000 0.50000 1.00000
  Dy5 Dy 0.50000 0.25000 0.75000 1.00000
  Dy6 Dy 0.75000 0.50000 0.25000 1.00000
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