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PrDy12Sc7

Alexandria ALEX

Alex-ID: agm003703166 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
PrDy12Sc7
Alex-ID
agm003703166
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
596.88
ų
Cell a
9.0409
Å
Cell b
9.0409
Å
Cell c
9.0409
Å
α angle
108.05
°
β angle
108.05
°
γ angle
108.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy12Sc7
Pr
1.00 · 5.0%
Dy
12.00 · 60.0%
Sc
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
0.1798
eV/atom
Corrected total energy
-100.7538
eV
Raw total energy
-100.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
38.7278
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

PrDy5 Dy Sc

Computed at

2022-04-13 22:05:54.432076

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: agm003703166).

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 agm003703166
data_agm003703166
_cell_length_a     9.04093
_cell_length_b     9.04093
_cell_length_c     9.04093
_cell_angle_alpha  108.05285
_cell_angle_beta   108.05285
_cell_angle_gamma  108.05285
_cell_volume       596.88198
_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 0.06305 0.32999 0.85194 1.00000
  Dy2 Dy 0.67001 0.14806 0.93695 1.00000
  Dy3 Dy 0.62953 0.19030 0.52149 1.00000
  Dy4 Dy 0.80970 0.47851 0.37047 1.00000
  Dy5 Dy 0.14806 0.93695 0.67001 1.00000
  Dy6 Dy 0.47851 0.37047 0.80970 1.00000
  Dy7 Dy 0.52149 0.62953 0.19030 1.00000
  Dy8 Dy 0.85194 0.06305 0.32999 1.00000
  Dy9 Dy 0.19030 0.52149 0.62953 1.00000
  Dy10 Dy 0.37047 0.80970 0.47851 1.00000
  Dy11 Dy 0.32999 0.85194 0.06305 1.00000
  Dy12 Dy 0.93695 0.67001 0.14806 1.00000
  Sc1 Sc 0.88547 0.60109 0.76189 1.00000
  Sc2 Sc 0.39891 0.23811 0.11453 1.00000
  Sc3 Sc 0.23811 0.11453 0.39891 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sc5 Sc 0.76189 0.88547 0.60109 1.00000
  Sc6 Sc 0.60109 0.76189 0.88547 1.00000
  Sc7 Sc 0.11453 0.39891 0.23811 1.00000
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