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Pr(DyEr2)6

Alexandria ALEX

Alex-ID: agm006103705 · Space group: R-3m (#166)

Basic Information

Formula
Pr(DyEr2)6
Alex-ID
agm006103705
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
642.16
ų
Cell a
9.2668
Å
Cell b
9.2668
Å
Cell c
9.2668
Å
α angle
108.08
°
β angle
108.08
°
γ angle
108.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(DyEr2)6
Pr
1.00 · 5.3%
Dy
6.00 · 31.6%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.4461
eV/atom
Formation energy
0.4417
eV/atom
Corrected total energy
-78.7680
eV
Raw total energy
-78.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9381
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Dy5Er4 PrDyEr4 DyEr5

Computed at

2023-08-26 11:00:54.315527

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: agm006103705).

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 agm006103705
data_agm006103705
_cell_length_a     9.26676
_cell_length_b     9.26677
_cell_length_c     9.26676
_cell_angle_alpha  108.08200
_cell_angle_beta   108.08199
_cell_angle_gamma  108.08200
_cell_volume       642.15596
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.68406 0.25725 0.68406 1.00000
  Dy2 Dy 0.68406 0.68406 0.25725 1.00000
  Dy3 Dy 0.25725 0.68406 0.68406 1.00000
  Dy4 Dy 0.31594 0.31594 0.74275 1.00000
  Dy5 Dy 0.31594 0.74275 0.31594 1.00000
  Dy6 Dy 0.74275 0.31594 0.31594 1.00000
  Er1 Er 0.89011 0.10989 0.50000 1.00000
  Er2 Er 0.36891 0.15323 0.36891 1.00000
  Er3 Er 0.36891 0.36891 0.15323 1.00000
  Er4 Er 0.84677 0.63109 0.63109 1.00000
  Er5 Er 0.63109 0.63109 0.84677 1.00000
  Er6 Er 0.63109 0.84677 0.63109 1.00000
  Er7 Er 0.50000 0.89011 0.10989 1.00000
  Er8 Er 0.10989 0.50000 0.89011 1.00000
  Er9 Er 0.10989 0.89011 0.50000 1.00000
  Er10 Er 0.50000 0.10989 0.89011 1.00000
  Er11 Er 0.89011 0.50000 0.10989 1.00000
  Er12 Er 0.15323 0.36891 0.36891 1.00000
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