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Pr6Dy3Sc2

Alexandria ALEX

Alex-ID: agm005605863 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Dy3Sc2
Alex-ID
agm005605863
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.05
ų
Cell a
6.2359
Å
Cell b
6.2433
Å
Cell c
11.3419
Å
α angle
84.73
°
β angle
79.41
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Dy3Sc2
Pr
6.00 · 54.5%
Dy
3.00 · 27.3%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
0.1939
eV/atom
Corrected total energy
-53.0455
eV
Raw total energy
-53.0455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Pr PrDy5 Sc

Computed at

2023-06-12 21:20:08.652645

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: agm005605863).

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 agm005605863
data_agm005605863
_cell_length_a     6.23592
_cell_length_b     6.24328
_cell_length_c     11.34194
_cell_angle_alpha  84.73371
_cell_angle_beta   79.40962
_cell_angle_gamma  60.03902
_cell_volume       376.04533
_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 0.42099 0.66928 0.73614 1.00000
  Pr2 Pr 0.75176 0.00000 0.73611 1.00000
  Pr3 Pr 0.09028 0.33072 0.73614 1.00000
  Pr4 Pr 0.24824 0.00000 0.26389 1.00000
  Pr5 Pr 0.57901 0.33072 0.26386 1.00000
  Pr6 Pr 0.90972 0.66928 0.26386 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33333 0.33335 0.00000 1.00000
  Dy3 Dy 0.66667 0.66665 0.00000 1.00000
  Sc1 Sc 0.16695 0.66609 0.50000 1.00000
  Sc2 Sc 0.83305 0.33391 0.50000 1.00000
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