Navigation

HEAS Data Platform · Materials Science Database

Pr8Dy5Sc

Alexandria ALEX

Alex-ID: agm006106977 · Space group: C2 (#5)

Basic Information

Formula
Pr8Dy5Sc
Alex-ID
agm006106977
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
484.97
ų
Cell a
8.8697
Å
Cell b
9.0890
Å
Cell c
8.8697
Å
α angle
122.45
°
β angle
123.10
°
γ angle
84.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Dy5Sc
Pr
8.00 · 57.1%
Dy
5.00 · 35.7%
Sc
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
0.1784
eV/atom
Corrected total energy
-65.1238
eV
Raw total energy
-65.1238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
21.4595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_127_spg5

Decomposition

Pr PrDy5 Sc

Computed at

2023-08-13 18:44:18.616439

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: agm006106977).

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 agm006106977
data_agm006106977
_cell_length_a     8.86967
_cell_length_b     9.08899
_cell_length_c     8.86967
_cell_angle_alpha  122.44701
_cell_angle_beta   123.09777
_cell_angle_gamma  84.63256
_cell_volume       484.97319
_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 0.07045 0.58095 0.01881 1.00000
  Pr2 Pr 0.95161 0.07061 0.64781 1.00000
  Pr3 Pr 0.77554 0.28853 0.40116 1.00000
  Pr4 Pr 0.66707 0.68261 0.10339 1.00000
  Pr5 Pr 0.42078 0.31739 0.98446 1.00000
  Pr6 Pr 0.57720 0.92939 0.88100 1.00000
  Pr7 Pr 0.43787 0.41905 0.48950 1.00000
  Pr8 Pr 0.11264 0.71147 0.48702 1.00000
  Dy1 Dy 0.89841 0.26774 0.06730 1.00000
  Dy2 Dy 0.06566 0.03688 0.30596 1.00000
  Dy3 Dy 0.79956 0.73226 0.63067 1.00000
  Dy4 Dy 0.49801 0.00000 0.49801 1.00000
  Dy5 Dy 0.26908 0.96312 0.02879 1.00000
  Sc1 Sc 0.20614 0.50000 0.70614 1.00000
Get direct link