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Pr3Nd5

Alexandria ALEX

Alex-ID: agm041998321 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr3Nd5
Alex-ID
agm041998321
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
285.35
ų
Cell a
11.0925
Å
Cell b
11.0925
Å
Cell c
11.0925
Å
α angle
152.77
°
β angle
152.77
°
γ angle
38.90
°

Composition

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

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-38.0843
eV
Raw total energy
-38.0843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_384_spg2

Decomposition

PrNd2 Pr

Computed at

2025-07-01 08:36:06

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: agm041998321).

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 agm041998321
data_agm041998321
_cell_length_a     11.09253
_cell_length_b     11.09253
_cell_length_c     11.09253
_cell_angle_alpha  152.76568
_cell_angle_beta   152.76568
_cell_angle_gamma  38.89620
_cell_volume       285.34711
_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 0.75013 0.75013 0.00000 1.00000
  Pr2 Pr 0.24987 0.24987 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.87529 0.37529 0.50000 1.00000
  Nd3 Nd 0.37529 0.87529 0.50000 1.00000
  Nd4 Nd 0.12471 0.62471 0.50000 1.00000
  Nd5 Nd 0.62471 0.12471 0.50000 1.00000
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