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Pr5Y2

Alexandria ALEX

Alex-ID: agm008700166 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Y2
Alex-ID
agm008700166
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.09
ų
Cell a
6.3366
Å
Cell b
6.3366
Å
Cell c
11.0431
Å
α angle
84.28
°
β angle
95.72
°
γ angle
146.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Y2
Pr
5.00 · 71.4%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-36.7474
eV
Raw total energy
-36.7474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_190_spg2

Decomposition

PrY2 Pr

Computed at

2025-04-19 12:02:31

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: agm008700166).

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 agm008700166
data_agm008700166
_cell_length_a     6.33662
_cell_length_b     6.33662
_cell_length_c     11.04311
_cell_angle_alpha  84.28184
_cell_angle_beta   95.71816
_cell_angle_gamma  146.23704
_cell_volume       245.09004
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.14352 0.85648 0.57098 1.00000
  Pr3 Pr 0.85648 0.14352 0.42902 1.00000
  Pr4 Pr 0.71512 0.28488 0.85630 1.00000
  Pr5 Pr 0.28488 0.71512 0.14370 1.00000
  Y1 Y 0.42967 0.57033 0.71309 1.00000
  Y2 Y 0.57033 0.42967 0.28691 1.00000
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