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PrDy12Y5

Alexandria ALEX

Alex-ID: agm014032989 · Space group: Cm (#8)

Basic Information

Formula
PrDy12Y5
Alex-ID
agm014032989
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
576.73
ų
Cell a
10.2046
Å
Cell b
10.2046
Å
Cell c
6.2144
Å
α angle
84.19
°
β angle
95.81
°
γ angle
116.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy12Y5
Pr
1.00 · 5.6%
Dy
12.00 · 66.7%
Y
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0058
eV/atom
Corrected total energy
-92.2400
eV
Raw total energy
-92.2400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0561
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C12_102_spg2

Decomposition

Dy5Y Pr2DyY6 PrY2

Computed at

2025-02-03 09:43:54

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: agm014032989).

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 agm014032989
data_agm014032989
_cell_length_a     10.20457
_cell_length_b     10.20457
_cell_length_c     6.21442
_cell_angle_alpha  84.19319
_cell_angle_beta   95.80681
_cell_angle_gamma  116.15318
_cell_volume       576.73204
_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 0.00079 0.99921 0.89195 1.00000
  Dy1 Dy 0.16889 0.16838 0.38827 1.00000
  Dy2 Dy 0.83162 0.83111 0.38827 1.00000
  Dy3 Dy 0.33373 0.33316 0.88835 1.00000
  Dy4 Dy 0.66684 0.66627 0.88835 1.00000
  Dy5 Dy 0.66415 0.99981 0.99987 1.00000
  Dy6 Dy 0.00019 0.33585 0.99987 1.00000
  Dy7 Dy 0.99938 0.66481 0.11306 1.00000
  Dy8 Dy 0.33519 0.00062 0.11306 1.00000
  Dy9 Dy 0.49896 0.16638 0.61115 1.00000
  Dy10 Dy 0.16617 0.49974 0.49997 1.00000
  Dy11 Dy 0.83362 0.50104 0.61115 1.00000
  Dy12 Dy 0.50026 0.83383 0.49997 1.00000
  Y1 Y 0.50057 0.49943 0.39076 1.00000
  Y2 Y 0.83224 0.16776 0.49844 1.00000
  Y3 Y 0.16685 0.83315 0.60972 1.00000
  Y4 Y 0.33363 0.66637 0.00043 1.00000
  Y5 Y 0.66605 0.33395 0.10731 1.00000
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