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Pr12Dy6Y

Alexandria ALEX

Alex-ID: agm006111109 · Space group: R-3 (#148)

Basic Information

Formula
Pr12Dy6Y
Alex-ID
agm006111109
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
682.94
ų
Cell a
9.3366
Å
Cell b
9.3366
Å
Cell c
9.3366
Å
α angle
106.72
°
β angle
106.72
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Dy6Y
Pr
12.00 · 63.2%
Dy
6.00 · 31.6%
Y
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
0.2349
eV/atom
Corrected total energy
-87.0289
eV
Raw total energy
-87.0289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8410
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_35_spg148

Decomposition

PrDyY PrDy5 Pr

Computed at

2023-08-30 04:11:11.348769

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: agm006111109).

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 agm006111109
data_agm006111109
_cell_length_a     9.33659
_cell_length_b     9.33659
_cell_length_c     9.33659
_cell_angle_alpha  106.71940
_cell_angle_beta   106.71939
_cell_angle_gamma  106.71940
_cell_volume       682.93687
_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 0.48474 0.19281 0.58188 1.00000
  Pr2 Pr 0.19281 0.58188 0.48474 1.00000
  Pr3 Pr 0.58188 0.48474 0.19281 1.00000
  Pr4 Pr 0.51526 0.80719 0.41812 1.00000
  Pr5 Pr 0.80719 0.41812 0.51526 1.00000
  Pr6 Pr 0.41812 0.51526 0.80719 1.00000
  Pr7 Pr 0.27989 0.12980 0.82499 1.00000
  Pr8 Pr 0.17501 0.72011 0.87020 1.00000
  Pr9 Pr 0.87020 0.17501 0.72011 1.00000
  Pr10 Pr 0.72011 0.87020 0.17501 1.00000
  Pr11 Pr 0.82499 0.27989 0.12980 1.00000
  Pr12 Pr 0.12980 0.82499 0.27989 1.00000
  Dy1 Dy 0.07843 0.19064 0.45290 1.00000
  Dy2 Dy 0.80936 0.54710 0.92157 1.00000
  Dy3 Dy 0.54710 0.92157 0.80936 1.00000
  Dy4 Dy 0.92157 0.80936 0.54710 1.00000
  Dy5 Dy 0.19064 0.45290 0.07843 1.00000
  Dy6 Dy 0.45290 0.07843 0.19064 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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