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Pr3Nd2Y

Alexandria ALEX

Alex-ID: agm018945643 · Space group: C2/c (#15)

Basic Information

Formula
Pr3Nd2Y
Alex-ID
agm018945643
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
423.45
ų
Cell a
9.7477
Å
Cell b
9.7477
Å
Cell c
6.3796
Å
α angle
89.83
°
β angle
90.17
°
γ angle
135.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Y
Pr
6.00 · 50.0%
Nd
4.00 · 33.3%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-60.5218
eV
Raw total energy
-60.5218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
18.9583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_91_spg193

Decomposition

PrNd2 Pr3Nd3Y2 Pr

Computed at

2025-04-15 11:02:32

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: agm018945643).

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 agm018945643
data_agm018945643
_cell_length_a     9.74765
_cell_length_b     9.74765
_cell_length_c     6.37957
_cell_angle_alpha  89.83447
_cell_angle_beta   90.16553
_cell_angle_gamma  135.68678
_cell_volume       423.45361
_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 0.62515 0.62515 0.25000 1.00000
  Pr2 Pr 0.37485 0.37485 0.75000 1.00000
  Pr3 Pr 0.04091 0.70884 0.41615 1.00000
  Pr4 Pr 0.70884 0.04091 0.08385 1.00000
  Pr5 Pr 0.29116 0.95909 0.91615 1.00000
  Pr6 Pr 0.95909 0.29116 0.58385 1.00000
  Nd1 Nd 0.79142 0.45934 0.91612 1.00000
  Nd2 Nd 0.54066 0.20858 0.41612 1.00000
  Nd3 Nd 0.45934 0.79142 0.58388 1.00000
  Nd4 Nd 0.20858 0.54066 0.08388 1.00000
  Y1 Y 0.87631 0.87631 0.75000 1.00000
  Y2 Y 0.12369 0.12369 0.25000 1.00000
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