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Pr3YEr3

Alexandria ALEX

Alex-ID: agm005874535 · Space group: R-3 (#148)

Basic Information

Formula
Pr3YEr3
Alex-ID
agm005874535
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
481.27
ų
Cell a
8.8680
Å
Cell b
8.8680
Å
Cell c
8.8680
Å
α angle
58.95
°
β angle
58.95
°
γ angle
58.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3YEr3
Pr
6.00 · 42.9%
Y
2.00 · 14.3%
Er
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2640
eV/atom
Formation energy
0.2601
eV/atom
Corrected total energy
-65.3652
eV
Raw total energy
-65.3652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
21.9668
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

YEr5 Pr PrY2

Computed at

2023-08-07 01:10:21.241182

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: agm005874535).

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 agm005874535
data_agm005874535
_cell_length_a     8.86802
_cell_length_b     8.86802
_cell_length_c     8.86802
_cell_angle_alpha  58.94579
_cell_angle_beta   58.94579
_cell_angle_gamma  58.94580
_cell_volume       481.27164
_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 0.70347 0.18022 0.93701 1.00000
  Pr2 Pr 0.18022 0.93701 0.70347 1.00000
  Pr3 Pr 0.93701 0.70347 0.18022 1.00000
  Pr4 Pr 0.06299 0.29653 0.81978 1.00000
  Pr5 Pr 0.81978 0.06299 0.29653 1.00000
  Pr6 Pr 0.29653 0.81978 0.06299 1.00000
  Y1 Y 0.34992 0.34992 0.34992 1.00000
  Y2 Y 0.65008 0.65008 0.65008 1.00000
  Er1 Er 0.72734 0.57269 0.06088 1.00000
  Er2 Er 0.06088 0.72734 0.57269 1.00000
  Er3 Er 0.57269 0.06088 0.72734 1.00000
  Er4 Er 0.42731 0.93912 0.27266 1.00000
  Er5 Er 0.93912 0.27266 0.42731 1.00000
  Er6 Er 0.27266 0.42731 0.93912 1.00000
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