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PrDy9Sc2

Alexandria ALEX

Alex-ID: agm003536670 · Space group: P6/mmm (#191)

Basic Information

Formula
PrDy9Sc2
Alex-ID
agm003536670
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
370.18
ų
Cell a
3.4829
Å
Cell b
11.0783
Å
Cell c
11.0783
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy9Sc2
Pr
1.00 · 8.3%
Dy
9.00 · 75.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-58.4864
eV
Raw total energy
-58.4864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1572
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

PrDy5 Dy Sc

Computed at

2022-03-19 03:43:15.156175

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: agm003536670).

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 agm003536670
data_agm003536670
_cell_length_a     3.48290
_cell_length_b     11.07825
_cell_length_c     11.07825
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.18083
_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 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.36167 0.18084 1.00000
  Dy5 Dy 0.50000 0.18084 0.81916 1.00000
  Dy6 Dy 0.50000 0.18084 0.36167 1.00000
  Dy7 Dy 0.50000 0.81916 0.63833 1.00000
  Dy8 Dy 0.50000 0.81916 0.18084 1.00000
  Dy9 Dy 0.50000 0.63833 0.81916 1.00000
  Sc1 Sc 0.00000 0.33333 0.66667 1.00000
  Sc2 Sc 0.00000 0.66667 0.33333 1.00000
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