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Pr(Nd2Al)2

Alexandria ALEX

Alex-ID: agm003452525 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(Nd2Al)2
Alex-ID
agm003452525
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.37
ų
Cell a
5.8893
Å
Cell b
5.8893
Å
Cell c
7.6208
Å
α angle
112.73
°
β angle
112.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Nd2Al)2
Pr
1.00 · 14.3%
Nd
4.00 · 57.1%
Al
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4251
eV/atom
Formation energy
0.2021
eV/atom
Corrected total energy
-29.9498
eV
Raw total energy
-29.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3656
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C4_929_spg139

Decomposition

NdAl PrNd2

Computed at

2022-02-15 23:36:38.961485

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: agm003452525).

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 agm003452525
data_agm003452525
_cell_length_a     5.88933
_cell_length_b     5.88933
_cell_length_c     7.62082
_cell_angle_alpha  112.73052
_cell_angle_beta   112.73052
_cell_angle_gamma  90.00000
_cell_volume       221.36797
_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 0.00000 1.00000
  Nd1 Nd 0.75000 0.25000 0.50000 1.00000
  Nd2 Nd 0.25000 0.75000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.61223 0.61223 0.22447 1.00000
  Al2 Al 0.38777 0.38777 0.77553 1.00000
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