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Pr3DyY

Alexandria ALEX

Alex-ID: agm003705347 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Pr3DyY
Alex-ID
agm003705347
Elements
3
Sites
20
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
694.02
ų
Cell a
7.7940
Å
Cell b
9.4365
Å
Cell c
9.4365
Å
α angle
90.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DyY
Pr
12.00 · 60.0%
Dy
4.00 · 20.0%
Y
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
0.1205
eV/atom
Corrected total energy
-99.2640
eV
Raw total energy
-99.2640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
23.2847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4893_spg62

Decomposition

PrDyY Pr

Computed at

2022-05-02 07:58:11.961684

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: agm003705347).

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 agm003705347
data_agm003705347
_cell_length_a     7.79404
_cell_length_b     9.43652
_cell_length_c     9.43652
_cell_angle_alpha  90.47541
_cell_angle_beta   89.99889
_cell_angle_gamma  89.99889
_cell_volume       694.02009
_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 0.61626 0.90893 0.89073 1.00000
  Pr2 Pr 0.88374 0.10927 0.09107 1.00000
  Pr3 Pr 0.38374 0.09107 0.10927 1.00000
  Pr4 Pr 0.11626 0.89073 0.90893 1.00000
  Pr5 Pr 0.60755 0.39894 0.10109 1.00000
  Pr6 Pr 0.89245 0.89891 0.60106 1.00000
  Pr7 Pr 0.39245 0.60106 0.89891 1.00000
  Pr8 Pr 0.10755 0.10109 0.39894 1.00000
  Pr9 Pr 0.61626 0.60925 0.59104 1.00000
  Pr10 Pr 0.88374 0.40896 0.39075 1.00000
  Pr11 Pr 0.38374 0.39075 0.40896 1.00000
  Pr12 Pr 0.11626 0.59104 0.60925 1.00000
  Dy1 Dy 0.87217 0.59829 0.90168 1.00000
  Dy2 Dy 0.62783 0.09832 0.40171 1.00000
  Dy3 Dy 0.12783 0.40171 0.09832 1.00000
  Dy4 Dy 0.37217 0.90168 0.59829 1.00000
  Y1 Y 0.25000 0.73951 0.26049 1.00000
  Y2 Y 0.75000 0.26049 0.73951 1.00000
  Y3 Y 0.25000 0.23944 0.76056 1.00000
  Y4 Y 0.75000 0.76056 0.23944 1.00000
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