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Pr4Dy3

Alexandria ALEX

Alex-ID: agm007911021 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Dy3
Alex-ID
agm007911021
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.64
ų
Cell a
6.2976
Å
Cell b
6.2976
Å
Cell c
8.1323
Å
α angle
82.74
°
β angle
82.74
°
γ angle
48.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy3
Pr
4.00 · 57.1%
Dy
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-32.7975
eV
Raw total energy
-32.7975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_1950_spg12

Decomposition

PrDy5 Pr

Computed at

2024-05-05 08:04:20.756335

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: agm007911021).

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 agm007911021
data_agm007911021
_cell_length_a     6.29764
_cell_length_b     6.29764
_cell_length_c     8.13227
_cell_angle_alpha  82.74371
_cell_angle_beta   82.74371
_cell_angle_gamma  48.33986
_cell_volume       238.64071
_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 0.57133 0.57133 0.78779 1.00000
  Pr2 Pr 0.42867 0.42867 0.21221 1.00000
  Pr3 Pr 0.28641 0.28641 0.64484 1.00000
  Pr4 Pr 0.71359 0.71359 0.35516 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.14308 0.14308 0.07160 1.00000
  Dy3 Dy 0.85692 0.85692 0.92840 1.00000
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