Navigation

HEAS Data Platform · Materials Science Database

Pr3Dy5

Alexandria ALEX

Alex-ID: agm010179346 · Space group: Amm2 (#38)

Basic Information

Formula
Pr3Dy5
Alex-ID
agm010179346
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
530.20
ų
Cell a
7.2155
Å
Cell b
7.2155
Å
Cell c
10.1838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy5
Pr
6.00 · 37.5%
Dy
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-74.4068
eV
Raw total energy
-74.4068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
21.7463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_391_spg38

Decomposition

PrDy5 Pr

Computed at

2024-05-05 07:50:33.428431

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: agm010179346).

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 agm010179346
data_agm010179346
_cell_length_a     7.21549
_cell_length_b     7.21549
_cell_length_c     10.18384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.94695
_cell_volume       530.20444
_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 0.00301 0.00301 0.50000 1.00000
  Pr2 Pr 0.49853 0.00209 0.50000 1.00000
  Pr3 Pr 0.74983 0.74983 0.75173 1.00000
  Pr4 Pr 0.74983 0.74983 0.24827 1.00000
  Pr5 Pr 0.00209 0.49853 0.50000 1.00000
  Pr6 Pr 0.49846 0.49846 0.00000 1.00000
  Dy1 Dy 0.00106 0.00106 0.00000 1.00000
  Dy2 Dy 0.49774 0.00129 0.00000 1.00000
  Dy3 Dy 0.24999 0.74999 0.75310 1.00000
  Dy4 Dy 0.24999 0.74999 0.24690 1.00000
  Dy5 Dy 0.00129 0.49774 0.00000 1.00000
  Dy6 Dy 0.49835 0.49835 0.50000 1.00000
  Dy7 Dy 0.24993 0.24993 0.75397 1.00000
  Dy8 Dy 0.24993 0.24993 0.24603 1.00000
  Dy9 Dy 0.74999 0.24999 0.75310 1.00000
  Dy10 Dy 0.74999 0.24999 0.24690 1.00000
Get direct link