Navigation

HEAS Data Platform · Materials Science Database

Pr(Dy2Sc)2

Alexandria ALEX

Alex-ID: agm017706458 · Space group: C2/m (#12)

Basic Information

Formula
Pr(Dy2Sc)2
Alex-ID
agm017706458
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.15
ų
Cell a
8.3168
Å
Cell b
8.3168
Å
Cell c
8.5291
Å
α angle
61.87
°
β angle
118.13
°
γ angle
155.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Dy2Sc)2
Pr
1.00 · 14.3%
Dy
4.00 · 57.1%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-35.6308
eV
Raw total energy
-35.6307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

Pr PrDy5 Sc

Computed at

2025-06-27 08:25:50

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: agm017706458).

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 agm017706458
data_agm017706458
_cell_length_a     8.31682
_cell_length_b     8.31682
_cell_length_c     8.52911
_cell_angle_alpha  61.87325
_cell_angle_beta   118.12675
_cell_angle_gamma  155.88957
_cell_volume       211.14509
_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 0.50000 1.00000
  Dy1 Dy 0.70500 0.29500 0.79721 1.00000
  Dy2 Dy 0.29500 0.70500 0.20279 1.00000
  Dy3 Dy 0.63691 0.36309 0.32170 1.00000
  Dy4 Dy 0.36309 0.63691 0.67830 1.00000
  Sc1 Sc 0.07058 0.92942 0.93452 1.00000
  Sc2 Sc 0.92942 0.07058 0.06548 1.00000
Get direct link