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Pr3Nd5

Alexandria ALEX

Alex-ID: agm011452010 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Nd5
Alex-ID
agm011452010
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.71
ų
Cell a
12.5132
Å
Cell b
12.5132
Å
Cell c
6.4339
Å
α angle
75.07
°
β angle
75.07
°
γ angle
17.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd5
Pr
3.00 · 37.5%
Nd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
0.0039
eV/atom
Corrected total energy
-38.1829
eV
Raw total energy
-38.1829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
9.3432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_368_spg5

Decomposition

PrNd2 Pr

Computed at

2024-04-10 13:44:42.316275

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: agm011452010).

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 agm011452010
data_agm011452010
_cell_length_a     12.51322
_cell_length_b     12.51322
_cell_length_c     6.43385
_cell_angle_alpha  75.07083
_cell_angle_beta   75.07083
_cell_angle_gamma  17.08270
_cell_volume       285.71193
_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 0.62518 0.62518 0.21114 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.37482 0.37482 0.78886 1.00000
  Nd1 Nd 0.25023 0.25023 0.25018 1.00000
  Nd2 Nd 0.74977 0.74977 0.74982 1.00000
  Nd3 Nd 0.12523 0.12523 0.71058 1.00000
  Nd4 Nd 0.87477 0.87477 0.28942 1.00000
  Nd5 Nd 0.00000 0.00000 0.50000 1.00000
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