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Pr4Nd5

Alexandria ALEX

Alex-ID: agm005536760 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4Nd5
Alex-ID
agm005536760
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
321.88
ų
Cell a
5.2332
Å
Cell b
8.2677
Å
Cell c
8.2677
Å
α angle
84.25
°
β angle
71.55
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd5
Pr
4.00 · 44.4%
Nd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-42.8490
eV
Raw total energy
-42.8490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

PrNd2 Pr

Computed at

2023-05-28 07:57:35.971168

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: agm005536760).

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 agm005536760
data_agm005536760
_cell_length_a     5.23323
_cell_length_b     8.26766
_cell_length_c     8.26766
_cell_angle_alpha  84.25134
_cell_angle_beta   71.54933
_cell_angle_gamma  71.54933
_cell_volume       321.88337
_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 1.00000 0.66752 0.33248 1.00000
  Pr2 Pr 0.00000 0.33248 0.66752 1.00000
  Pr3 Pr 0.66752 0.33248 0.33248 1.00000
  Pr4 Pr 0.33248 0.66752 0.66752 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.66652 0.00000 0.66697 1.00000
  Nd3 Nd 0.66652 0.66697 0.00000 1.00000
  Nd4 Nd 0.33348 0.33303 1.00000 1.00000
  Nd5 Nd 0.33348 1.00000 0.33303 1.00000
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