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Pr3Dy8Er3

Alexandria ALEX

Alex-ID: agm005693773 · Space group: Immm (#71)

Basic Information

Formula
Pr3Dy8Er3
Alex-ID
agm005693773
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
460.13
ų
Cell a
5.6606
Å
Cell b
9.6853
Å
Cell c
9.6854
Å
α angle
101.97
°
β angle
73.01
°
γ angle
73.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy8Er3
Pr
3.00 · 21.4%
Dy
8.00 · 57.1%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
0.1075
eV/atom
Corrected total energy
-63.3652
eV
Raw total energy
-63.3652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
22.1838
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrDyEr4 PrDy5 Pr

Computed at

2023-06-29 10:57:06.947544

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: agm005693773).

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 agm005693773
data_agm005693773
_cell_length_a     5.66056
_cell_length_b     9.68531
_cell_length_c     9.68536
_cell_angle_alpha  101.96949
_cell_angle_beta   73.01357
_cell_angle_gamma  73.01347
_cell_volume       460.12610
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.81709 0.18291 1.00000
  Pr3 Pr 1.00000 0.18291 0.81709 1.00000
  Dy1 Dy 0.66061 0.11916 0.55922 1.00000
  Dy2 Dy 0.33940 0.88084 0.44078 1.00000
  Dy3 Dy 0.66061 0.55922 0.11916 1.00000
  Dy4 Dy 0.33939 0.44078 0.88084 1.00000
  Dy5 Dy 0.84172 0.76067 0.55637 1.00000
  Dy6 Dy 0.15828 0.23933 0.44363 1.00000
  Dy7 Dy 0.84172 0.55637 0.76067 1.00000
  Dy8 Dy 0.15828 0.44363 0.23933 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.79565 0.20448 0.20448 1.00000
  Er3 Er 0.20435 0.79552 0.79552 1.00000
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