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Pr4Nd5Al

Alexandria ALEX

Alex-ID: agm003661135 · Space group: I4mm (#107)

Basic Information

Formula
Pr4Nd5Al
Alex-ID
agm003661135
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
350.50
ų
Cell a
5.9623
Å
Cell b
8.2264
Å
Cell c
8.2264
Å
α angle
82.45
°
β angle
68.75
°
γ angle
68.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd5Al
Pr
4.00 · 40.0%
Nd
5.00 · 50.0%
Al
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
0.0888
eV/atom
Corrected total energy
-45.8548
eV
Raw total energy
-45.8548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

NdAl PrNd2 Pr

Computed at

2022-04-06 04:08:38.683963

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: agm003661135).

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 agm003661135
data_agm003661135
_cell_length_a     5.96235
_cell_length_b     8.22640
_cell_length_c     8.22640
_cell_angle_alpha  82.45371
_cell_angle_beta   68.75290
_cell_angle_gamma  68.75290
_cell_volume       350.50459
_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 0.45638 0.31036 0.68948 1.00000
  Pr2 Pr 0.76674 0.68948 0.68964 1.00000
  Pr3 Pr 0.14586 0.31052 0.31036 1.00000
  Pr4 Pr 0.45622 0.68964 0.31052 1.00000
  Nd1 Nd 0.78221 0.36630 0.00008 1.00000
  Nd2 Nd 0.14851 0.00008 0.63370 1.00000
  Nd3 Nd 0.78229 0.99992 0.36630 1.00000
  Nd4 Nd 0.14859 0.63370 0.99992 1.00000
  Nd5 Nd 0.65093 1.00000 1.00000 1.00000
  Al1 Al 0.17257 0.00000 0.00000 1.00000
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