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Pr5Y5Er

Alexandria ALEX

Alex-ID: agm003672949 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Y5Er
Alex-ID
agm003672949
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.21
ų
Cell a
6.1318
Å
Cell b
9.8815
Å
Cell c
7.0060
Å
α angle
107.76
°
β angle
90.00
°
γ angle
108.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Y5Er
Pr
5.00 · 45.5%
Y
5.00 · 45.5%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2649
eV/atom
Formation energy
0.2583
eV/atom
Corrected total energy
-57.9570
eV
Raw total energy
-57.9570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.9673
Total magnetisation
0.7696
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

YEr5 Pr PrY2

Computed at

2022-04-09 19:09:00.895380

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: agm003672949).

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 agm003672949
data_agm003672949
_cell_length_a     6.13176
_cell_length_b     9.88146
_cell_length_c     7.00600
_cell_angle_alpha  107.76142
_cell_angle_beta   90.00000
_cell_angle_gamma  108.07525
_cell_volume       382.20867
_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 0.67293 0.34586 0.19081 1.00000
  Pr2 Pr 0.62616 0.25233 0.64584 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.37384 0.74767 0.35416 1.00000
  Pr5 Pr 0.32707 0.65414 0.80919 1.00000
  Y1 Y 0.82700 0.65399 0.08066 1.00000
  Y2 Y 0.82291 0.64582 0.58653 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17709 0.35418 0.41347 1.00000
  Y5 Y 0.17300 0.34601 0.91934 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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