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Pr2(Dy2Sc)3

Alexandria ALEX

Alex-ID: agm005605870 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(Dy2Sc)3
Alex-ID
agm005605870
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.94
ų
Cell a
6.0057
Å
Cell b
6.0106
Å
Cell c
11.4659
Å
α angle
84.95
°
β angle
79.86
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(Dy2Sc)3
Pr
2.00 · 18.2%
Dy
6.00 · 54.5%
Sc
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
0.1992
eV/atom
Corrected total energy
-53.9933
eV
Raw total energy
-53.9933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5124
Total magnetisation
0.0061
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Pr PrDy5 Sc

Computed at

2023-06-12 21:41:04.135583

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: agm005605870).

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 agm005605870
data_agm005605870
_cell_length_a     6.00574
_cell_length_b     6.01057
_cell_length_c     11.46587
_cell_angle_alpha  84.95307
_cell_angle_beta   79.85820
_cell_angle_gamma  60.02659
_cell_volume       352.93639
_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 0.16681 0.66638 0.50000 1.00000
  Pr2 Pr 0.83319 0.33362 0.50000 1.00000
  Dy1 Dy 0.41287 0.66653 0.76266 1.00000
  Dy2 Dy 0.74640 0.00000 0.76207 1.00000
  Dy3 Dy 0.07940 0.33347 0.76266 1.00000
  Dy4 Dy 0.25360 0.00000 0.23793 1.00000
  Dy5 Dy 0.58713 0.33347 0.23734 1.00000
  Dy6 Dy 0.92060 0.66653 0.23734 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.33473 0.33054 0.00000 1.00000
  Sc3 Sc 0.66527 0.66946 0.00000 1.00000
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