Navigation

HEAS Data Platform · Materials Science Database

PrDy2(ErSc)2

Alexandria ALEX

Alex-ID: agm015952247 · Space group: C2/m (#12)

Basic Information

Formula
PrDy2(ErSc)2
Alex-ID
agm015952247
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.05
ų
Cell a
8.2772
Å
Cell b
8.2772
Å
Cell c
8.4891
Å
α angle
61.97
°
β angle
118.03
°
γ angle
155.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2(ErSc)2
Pr
1.00 · 14.3%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
0.0338
eV/atom
Corrected total energy
-35.5435
eV
Raw total energy
-35.5435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Pr PrDyEr4 PrDy5 Sc

Computed at

2025-06-27 08:31:57

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: agm015952247).

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 agm015952247
data_agm015952247
_cell_length_a     8.27716
_cell_length_b     8.27716
_cell_length_c     8.48908
_cell_angle_alpha  61.96503
_cell_angle_beta   118.03497
_cell_angle_gamma  155.80099
_cell_volume       209.05210
_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 0.70526 0.29474 0.79647 1.00000
  Dy2 Dy 0.29474 0.70526 0.20353 1.00000
  Er1 Er 0.63698 0.36302 0.32232 1.00000
  Er2 Er 0.36302 0.63698 0.67768 1.00000
  Sc1 Sc 0.07042 0.92958 0.93522 1.00000
  Sc2 Sc 0.92958 0.07042 0.06478 1.00000
Get direct link