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Pr5Nd5Y

Alexandria ALEX

Alex-ID: agm003672908 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pr5Nd5Y
Alex-ID
agm003672908
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
398.14
ų
Cell a
6.1999
Å
Cell b
10.1467
Å
Cell c
7.1115
Å
α angle
109.79
°
β angle
90.00
°
γ angle
107.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd5Y
Pr
5.00 · 45.5%
Nd
5.00 · 45.5%
Y
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2348
eV/atom
Formation energy
0.2325
eV/atom
Corrected total energy
-51.6876
eV
Raw total energy
-51.6876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3674
Total magnetisation
0.1800
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

PrNd2 Pr3Nd3Y2 Pr

Computed at

2022-04-09 19:05:57.710217

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: agm003672908).

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 agm003672908
data_agm003672908
_cell_length_a     6.19988
_cell_length_b     10.14669
_cell_length_c     7.11149
_cell_angle_alpha  109.79049
_cell_angle_beta   90.00000
_cell_angle_gamma  107.78899
_cell_volume       398.14129
_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 0.82554 0.65107 0.07107 1.00000
  Pr2 Pr 0.82506 0.65013 0.58138 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.17494 0.34987 0.41862 1.00000
  Pr5 Pr 0.17446 0.34893 0.92893 1.00000
  Nd1 Nd 0.66949 0.33898 0.17405 1.00000
  Nd2 Nd 0.62497 0.24995 0.63014 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.37503 0.75005 0.36986 1.00000
  Nd5 Nd 0.33051 0.66102 0.82595 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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