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Pr5Nd3

Alexandria ALEX

Alex-ID: agm017668181 · Space group: Pbam (#55)

Basic Information

Formula
Pr5Nd3
Alex-ID
agm017668181
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
575.25
ų
Cell a
3.7241
Å
Cell b
11.9942
Å
Cell c
12.8784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd3
Pr
10.00 · 62.5%
Nd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-76.3421
eV
Raw total energy
-76.3421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
18.8636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_361_spg55

Decomposition

PrNd2 Pr

Computed at

2025-02-03 01:05:54

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: agm017668181).

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 agm017668181
data_agm017668181
_cell_length_a     3.72410
_cell_length_b     11.99423
_cell_length_c     12.87838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       575.24831
_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 0.00000 0.75000 0.16699 1.00000
  Pr2 Pr 0.00000 0.25000 0.83301 1.00000
  Pr3 Pr 0.00000 0.75000 0.66699 1.00000
  Pr4 Pr 0.00000 0.25000 0.33301 1.00000
  Pr5 Pr 0.50000 0.75046 0.41692 1.00000
  Pr6 Pr 0.50000 0.24954 0.58308 1.00000
  Pr7 Pr 0.50000 0.74954 0.91692 1.00000
  Pr8 Pr 0.50000 0.25046 0.08308 1.00000
  Pr9 Pr 0.00000 0.50000 0.50000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.99998 0.25046 1.00000
  Nd2 Nd 0.50000 0.00002 0.74954 1.00000
  Nd3 Nd 0.50000 0.50002 0.75046 1.00000
  Nd4 Nd 0.50000 0.49998 0.24954 1.00000
  Nd5 Nd 0.00000 0.50000 0.00000 1.00000
  Nd6 Nd 0.00000 0.00000 0.50000 1.00000
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