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Pr3Y5

Alexandria ALEX

Alex-ID: agm010165653 · Space group: Amm2 (#38)

Basic Information

Formula
Pr3Y5
Alex-ID
agm010165653
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
545.98
ų
Cell a
8.6231
Å
Cell b
8.6231
Å
Cell c
7.3767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y5
Pr
6.00 · 37.5%
Y
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-93.0596
eV
Raw total energy
-93.0596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.4122
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_52_spg38

Decomposition

PrY2 Pr

Computed at

2024-05-06 01:20:56.972377

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: agm010165653).

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 agm010165653
data_agm010165653
_cell_length_a     8.62314
_cell_length_b     8.62314
_cell_length_c     7.37665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.51012
_cell_volume       545.98278
_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 0.95747 0.04253 0.50000 1.00000
  Pr2 Pr 0.04076 0.45835 0.50000 1.00000
  Pr3 Pr 0.20877 0.79123 0.75506 1.00000
  Pr4 Pr 0.20877 0.79123 0.24494 1.00000
  Pr5 Pr 0.54165 0.95924 0.50000 1.00000
  Pr6 Pr 0.45983 0.54017 0.00000 1.00000
  Y1 Y 0.95647 0.04353 0.00000 1.00000
  Y2 Y 0.03633 0.45365 0.00000 1.00000
  Y3 Y 0.29322 0.20949 0.75187 1.00000
  Y4 Y 0.29322 0.20949 0.24813 1.00000
  Y5 Y 0.54635 0.96367 0.00000 1.00000
  Y6 Y 0.46030 0.53970 0.50000 1.00000
  Y7 Y 0.70792 0.29208 0.75096 1.00000
  Y8 Y 0.70792 0.29208 0.24904 1.00000
  Y9 Y 0.79051 0.70678 0.75187 1.00000
  Y10 Y 0.79051 0.70678 0.24813 1.00000
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