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PrDy8Er3

Alexandria ALEX

Alex-ID: agm015899792 · Space group: Pm (#6)

Basic Information

Formula
PrDy8Er3
Alex-ID
agm015899792
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
379.22
ų
Cell a
8.8069
Å
Cell b
3.5787
Å
Cell c
12.3765
Å
α angle
90.00
°
β angle
103.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy8Er3
Pr
1.00 · 8.3%
Dy
8.00 · 66.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-55.2997
eV
Raw total energy
-55.2997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
15.6603
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_861_spg6

Decomposition

Dy5Er4 PrDyEr4 PrDy5

Computed at

2025-01-21 19:25:20

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: agm015899792).

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 agm015899792
data_agm015899792
_cell_length_a     8.80690
_cell_length_b     3.57873
_cell_length_c     12.37647
_cell_angle_alpha  90.00000
_cell_angle_beta   103.54586
_cell_angle_gamma  90.00000
_cell_volume       379.22488
_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 0.75282 0.00000 0.20832 1.00000
  Dy1 Dy 0.41527 0.50000 0.06758 1.00000
  Dy2 Dy 0.41779 0.00000 0.31998 1.00000
  Dy3 Dy 0.08944 0.50000 0.34827 1.00000
  Dy4 Dy 0.08774 0.00000 0.59867 1.00000
  Dy5 Dy 0.75284 0.50000 0.46142 1.00000
  Dy6 Dy 0.75402 0.00000 0.70936 1.00000
  Dy7 Dy 0.75298 0.50000 0.95581 1.00000
  Dy8 Dy 0.41889 0.50000 0.57148 1.00000
  Er1 Er 0.08676 0.00000 0.09581 1.00000
  Er2 Er 0.41776 0.00000 0.81952 1.00000
  Er3 Er 0.08745 0.50000 0.84720 1.00000
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