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Pr(DyEr3)2

Alexandria ALEX

Alex-ID: agm003482883 · Space group: R3m (#160)

Basic Information

Formula
Pr(DyEr3)2
Alex-ID
agm003482883
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
315.60
ų
Cell a
6.8893
Å
Cell b
6.8893
Å
Cell c
8.6473
Å
α angle
66.53
°
β angle
66.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(DyEr3)2
Pr
1.00 · 11.1%
Dy
2.00 · 22.2%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3939
eV/atom
Formation energy
0.3893
eV/atom
Corrected total energy
-37.8652
eV
Raw total energy
-37.8652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_723_spg160

Decomposition

Dy5Er4 PrDyEr4 DyEr5

Computed at

2022-03-10 14:38:43.896021

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: agm003482883).

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 agm003482883
data_agm003482883
_cell_length_a     6.88930
_cell_length_b     6.88930
_cell_length_c     8.64733
_cell_angle_alpha  66.52505
_cell_angle_beta   66.52505
_cell_angle_gamma  60.00000
_cell_volume       315.60411
_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 0.33461 0.33461 0.99618 1.00000
  Dy1 Dy 0.74659 0.74659 0.76023 1.00000
  Dy2 Dy 0.58086 0.58086 0.25741 1.00000
  Er1 Er 0.77255 0.28159 0.66422 1.00000
  Er2 Er 0.28164 0.77255 0.66422 1.00000
  Er3 Er 0.28159 0.28164 0.66422 1.00000
  Er4 Er 0.05351 0.56078 0.33215 1.00000
  Er5 Er 0.05356 0.05351 0.33215 1.00000
  Er6 Er 0.56078 0.05356 0.33215 1.00000
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