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Pr4Nd

Alexandria ALEX

Alex-ID: agm040972093 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Nd
Alex-ID
agm040972093
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.42
ų
Cell a
6.4241
Å
Cell b
6.4241
Å
Cell c
11.7079
Å
α angle
89.95
°
β angle
90.05
°
γ angle
131.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd
Pr
8.00 · 80.0%
Nd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
0.0135
eV/atom
Corrected total energy
-47.6815
eV
Raw total energy
-47.6815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
16.2592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_357_spg13

Decomposition

PrNd2 Pr

Computed at

2025-04-01 17:55:39

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: agm040972093).

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 agm040972093
data_agm040972093
_cell_length_a     6.42415
_cell_length_b     6.42415
_cell_length_c     11.70787
_cell_angle_alpha  89.95178
_cell_angle_beta   90.04822
_cell_angle_gamma  131.76083
_cell_volume       360.41933
_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 0.00000 0.50000 1.00000
  Pr2 Pr 0.19963 0.80037 0.89967 1.00000
  Pr3 Pr 0.80037 0.19963 0.10033 1.00000
  Pr4 Pr 0.70018 0.29982 0.40011 1.00000
  Pr5 Pr 0.29982 0.70018 0.59989 1.00000
  Pr6 Pr 0.50000 0.50000 0.00000 1.00000
  Pr7 Pr 0.10019 0.89981 0.20043 1.00000
  Pr8 Pr 0.89981 0.10019 0.79957 1.00000
  Nd1 Nd 0.40024 0.59976 0.30011 1.00000
  Nd2 Nd 0.59976 0.40024 0.69989 1.00000
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