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Pr5(NdY)2

Alexandria ALEX

Alex-ID: agm009336129 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr5(NdY)2
Alex-ID
agm009336129
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.36
ų
Cell a
6.3581
Å
Cell b
6.3581
Å
Cell c
11.0395
Å
α angle
73.30
°
β angle
73.30
°
γ angle
48.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(NdY)2
Pr
5.00 · 55.6%
Nd
2.00 · 22.2%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-46.2537
eV
Raw total energy
-46.2537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Pr3NdY4 Pr3Nd3Y2 Pr

Computed at

2024-04-24 17:53:04.187184

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: agm009336129).

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 agm009336129
data_agm009336129
_cell_length_a     6.35805
_cell_length_b     6.35805
_cell_length_c     11.03951
_cell_angle_alpha  73.29939
_cell_angle_beta   73.29939
_cell_angle_gamma  48.32363
_cell_volume       316.36020
_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 0.66544 0.66544 0.27972 1.00000
  Pr2 Pr 0.33456 0.33456 0.72028 1.00000
  Pr3 Pr 0.99916 0.99916 0.16700 1.00000
  Pr4 Pr 0.00084 0.00084 0.83300 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.66773 0.66773 0.94308 1.00000
  Nd2 Nd 0.33227 0.33227 0.05692 1.00000
  Y1 Y 0.66818 0.66818 0.60982 1.00000
  Y2 Y 0.33182 0.33182 0.39018 1.00000
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