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Pr4Dy8Er

Alexandria ALEX

Alex-ID: agm006069652 · Space group: Pm-3m (#221)

Basic Information

Formula
Pr4Dy8Er
Alex-ID
agm006069652
Elements
3
Sites
13
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
479.33
ų
Cell a
7.8261
Å
Cell b
7.8261
Å
Cell c
7.8261
Å
α angle
90.11
°
β angle
90.11
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy8Er
Pr
4.00 · 30.8%
Dy
8.00 · 61.5%
Er
1.00 · 7.7%

Energy & Stability

Energy above hull
0.5245
eV/atom
Formation energy
0.5216
eV/atom
Corrected total energy
-53.7479
eV
Raw total energy
-53.7479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4141
Total magnetisation
2.0754
μB

Additional Information

Prototype ID

AB4C8_5_spg221

Decomposition

PrDyEr4 PrDy5 Pr

Computed at

2023-08-30 17:03:15.899092

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: agm006069652).

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 agm006069652
data_agm006069652
_cell_length_a     7.82612
_cell_length_b     7.82612
_cell_length_c     7.82612
_cell_angle_alpha  90.11128
_cell_angle_beta   90.11128
_cell_angle_gamma  90.11127
_cell_volume       479.33268
_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 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.23956 0.75904 0.23956 1.00000
  Dy2 Dy 0.76044 0.76044 0.24096 1.00000
  Dy3 Dy 0.76044 0.24096 0.76044 1.00000
  Dy4 Dy 0.24096 0.76044 0.76044 1.00000
  Dy5 Dy 0.75997 0.75997 0.75997 1.00000
  Dy6 Dy 0.24003 0.24003 0.24003 1.00000
  Dy7 Dy 0.75904 0.23956 0.23956 1.00000
  Dy8 Dy 0.23956 0.23956 0.75904 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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