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Pr3Y3Er5

Alexandria ALEX

Alex-ID: agm003375111 · Space group: P-62m (#189)

Basic Information

Formula
Pr3Y3Er5
Alex-ID
agm003375111
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
442.91
ų
Cell a
5.5195
Å
Cell b
9.6259
Å
Cell c
9.6259
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y3Er5
Pr
3.00 · 27.3%
Y
3.00 · 27.3%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.8136
eV/atom
Formation energy
0.8078
eV/atom
Corrected total energy
-47.6699
eV
Raw total energy
-47.6699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8172
Total magnetisation
0.0108
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

YEr5 Pr PrY2

Computed at

2022-02-08 23:31:04.687035

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: agm003375111).

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 agm003375111
data_agm003375111
_cell_length_a     5.51951
_cell_length_b     9.62590
_cell_length_c     9.62590
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.90820
_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 0.63546 0.63546 1.00000
  Pr2 Pr 0.50000 0.00000 0.36454 1.00000
  Pr3 Pr 0.50000 0.36454 0.00000 1.00000
  Y1 Y 0.00000 0.45731 0.45731 1.00000
  Y2 Y 0.00000 0.54269 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.54269 1.00000
  Er1 Er 0.50000 0.33333 0.66667 1.00000
  Er2 Er 0.50000 0.66667 0.33333 1.00000
  Er3 Er 0.50000 0.26977 0.26977 1.00000
  Er4 Er 0.50000 0.00000 0.73023 1.00000
  Er5 Er 0.50000 0.73023 0.00000 1.00000
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