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Pr4Dy5Sc2

Alexandria ALEX

Alex-ID: agm005643344 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Dy5Sc2
Alex-ID
agm005643344
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.58
ų
Cell a
5.0332
Å
Cell b
7.9342
Å
Cell c
9.4133
Å
α angle
75.37
°
β angle
105.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy5Sc2
Pr
4.00 · 36.4%
Dy
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
0.0463
eV/atom
Corrected total energy
-54.3083
eV
Raw total energy
-54.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_527_spg12

Decomposition

Pr PrDy5 Sc

Computed at

2023-06-22 13:56:20.245395

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: agm005643344).

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 agm005643344
data_agm005643344
_cell_length_a     5.03316
_cell_length_b     7.93424
_cell_length_c     9.41329
_cell_angle_alpha  75.37421
_cell_angle_beta   105.50477
_cell_angle_gamma  90.00054
_cell_volume       349.57529
_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 0.31776 0.90492 0.63552 1.00000
  Pr2 Pr 0.95630 0.72236 0.91261 1.00000
  Pr3 Pr 0.68224 0.09508 0.36448 1.00000
  Pr4 Pr 0.04370 0.27764 0.08739 1.00000
  Dy1 Dy 0.77338 0.62885 0.54677 1.00000
  Dy2 Dy 0.22662 0.37115 0.45323 1.00000
  Dy3 Dy 0.86451 0.18754 0.72905 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.13549 0.81246 0.27095 1.00000
  Sc1 Sc 0.40957 0.45233 0.81915 1.00000
  Sc2 Sc 0.59043 0.54767 0.18085 1.00000
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