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Pr2(DyY)3

Alexandria ALEX

Alex-ID: agm003327770 · Space group: Immm (#71)

Basic Information

Formula
Pr2(DyY)3
Alex-ID
agm003327770
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.50
ų
Cell a
5.0992
Å
Cell b
5.0998
Å
Cell c
10.7553
Å
α angle
103.71
°
β angle
103.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(DyY)3
Pr
2.00 · 25.0%
Dy
3.00 · 37.5%
Y
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-42.5627
eV
Raw total energy
-42.5627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.3502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Dy5Y PrDy5 PrY2

Computed at

2022-01-23 02:34:34.801111

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: agm003327770).

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 agm003327770
data_agm003327770
_cell_length_a     5.09922
_cell_length_b     5.09981
_cell_length_c     10.75526
_cell_angle_alpha  103.71452
_cell_angle_beta   103.71292
_cell_angle_gamma  90.00000
_cell_volume       263.50362
_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 0.74986 0.24986 0.49972 1.00000
  Pr2 Pr 0.25014 0.75014 0.50028 1.00000
  Dy1 Dy 0.12293 0.12293 0.24586 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.87707 0.87707 0.75414 1.00000
  Y1 Y 0.62288 0.62288 0.24575 1.00000
  Y2 Y 0.37712 0.37712 0.75425 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
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