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Pr3(DyEr)2

Alexandria ALEX

Alex-ID: agm017462158 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr3(DyEr)2
Alex-ID
agm017462158
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.60
ų
Cell a
18.0568
Å
Cell b
18.0568
Å
Cell c
18.0568
Å
α angle
168.53
°
β angle
168.53
°
γ angle
16.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(DyEr)2
Pr
3.00 · 42.9%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-32.5010
eV
Raw total energy
-32.5010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7202
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_318_spg71

Decomposition

PrDyEr4 PrDy5 Pr

Computed at

2025-05-27 14:23:19

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: agm017462158).

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 agm017462158
data_agm017462158
_cell_length_a     18.05678
_cell_length_b     18.05678
_cell_length_c     18.05678
_cell_angle_alpha  168.53478
_cell_angle_beta   168.53478
_cell_angle_gamma  16.24155
_cell_volume       232.60207
_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 0.21216 0.21216 0.00000 1.00000
  Pr2 Pr 0.78784 0.78784 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.36022 0.36022 0.00000 1.00000
  Dy2 Dy 0.63978 0.63978 0.00000 1.00000
  Er1 Er 0.07134 0.07134 0.00000 1.00000
  Er2 Er 0.92866 0.92866 0.00000 1.00000
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