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Pr5Dy3Y4

Alexandria ALEX

Alex-ID: agm003382452 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Dy3Y4
Alex-ID
agm003382452
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.08
ų
Cell a
5.5208
Å
Cell b
6.4236
Å
Cell c
13.3872
Å
α angle
75.30
°
β angle
78.10
°
γ angle
64.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy3Y4
Pr
5.00 · 41.7%
Dy
3.00 · 25.0%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
0.2189
eV/atom
Corrected total energy
-60.9560
eV
Raw total energy
-60.9560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.1397
Total magnetisation
0.2808
μB

Additional Information

Prototype ID

A3B4C5_45_spg12

Decomposition

PrDyY Pr PrY2

Computed at

2022-02-12 09:28:18.343466

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: agm003382452).

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 agm003382452
data_agm003382452
_cell_length_a     5.52078
_cell_length_b     6.42362
_cell_length_c     13.38719
_cell_angle_alpha  75.29953
_cell_angle_beta   78.10046
_cell_angle_gamma  64.54988
_cell_volume       412.07889
_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 0.63813 0.68866 0.03508 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.17277 0.41804 0.23641 1.00000
  Pr4 Pr 0.82723 0.58196 0.76359 1.00000
  Pr5 Pr 0.36187 0.31134 0.96492 1.00000
  Dy1 Dy 0.54451 0.19357 0.71740 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.45549 0.80643 0.28260 1.00000
  Y1 Y 0.08893 0.95200 0.87015 1.00000
  Y2 Y 0.23172 0.93277 0.60379 1.00000
  Y3 Y 0.76828 0.06723 0.39621 1.00000
  Y4 Y 0.91107 0.04800 0.12985 1.00000
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