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Pr2Nd5Y

Alexandria ALEX

Alex-ID: agm048465440 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr2Nd5Y
Alex-ID
agm048465440
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
281.65
ų
Cell a
6.3545
Å
Cell b
3.6839
Å
Cell c
12.2238
Å
α angle
90.00
°
β angle
100.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Y
Pr
2.00 · 25.0%
Nd
5.00 · 62.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-39.7511
eV
Raw total energy
-39.7511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
12.9257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2816_spg10

Decomposition

PrNd2 Pr3Nd3Y2 Nd

Computed at

2025-07-01 14:19:02

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: agm048465440).

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 agm048465440
data_agm048465440
_cell_length_a     6.35451
_cell_length_b     3.68386
_cell_length_c     12.22377
_cell_angle_alpha  90.00000
_cell_angle_beta   100.17715
_cell_angle_gamma  90.00000
_cell_volume       281.64552
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.24989 0.00000 0.25101 1.00000
  Nd2 Nd 0.75011 0.00000 0.74899 1.00000
  Nd3 Nd 0.24901 0.50000 0.74814 1.00000
  Nd4 Nd 0.75099 0.50000 0.25186 1.00000
  Nd5 Nd 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
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