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Pr2Y2Er5

Alexandria ALEX

Alex-ID: agm009805391 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Y2Er5
Alex-ID
agm009805391
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.51
ų
Cell a
9.5101
Å
Cell b
9.5101
Å
Cell c
8.8569
Å
α angle
76.51
°
β angle
103.49
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y2Er5
Pr
2.00 · 22.2%
Y
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.0034
eV/atom
Corrected total energy
-45.3393
eV
Raw total energy
-45.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1159
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B2C5_274_spg12

Decomposition

YEr5 Pr PrY2

Computed at

2025-01-16 23:30:20

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: agm009805391).

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 agm009805391
data_agm009805391
_cell_length_a     9.51015
_cell_length_b     9.51015
_cell_length_c     8.85687
_cell_angle_alpha  76.51253
_cell_angle_beta   103.48747
_cell_angle_gamma  158.15656
_cell_volume       289.51462
_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 0.33430 0.66570 0.99885 1.00000
  Pr2 Pr 0.66570 0.33430 0.00115 1.00000
  Y1 Y 0.59206 0.40794 0.33667 1.00000
  Y2 Y 0.40794 0.59206 0.66333 1.00000
  Er1 Er 0.74001 0.25999 0.66276 1.00000
  Er2 Er 0.25999 0.74001 0.33724 1.00000
  Er3 Er 0.92664 0.07336 0.33562 1.00000
  Er4 Er 0.07336 0.92664 0.66438 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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