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LaPr5Nd2

Alexandria ALEX

Alex-ID: agm069518451 · Space group: I4/mmm (#139)

Basic Information

Formula
LaPr5Nd2
Alex-ID
agm069518451
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
289.65
ų
Cell a
7.4357
Å
Cell b
7.4357
Å
Cell c
7.4357
Å
α angle
120.24
°
β angle
120.24
°
γ angle
89.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr5Nd2
La
1.00 · 12.5%
Pr
5.00 · 62.5%
Nd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
0.0132
eV/atom
Corrected total energy
-38.2866
eV
Raw total energy
-38.2866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_509_spg107

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2025-07-01 04:07:25

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: agm069518451).

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 agm069518451
data_agm069518451
_cell_length_a     7.43575
_cell_length_b     7.43575
_cell_length_c     7.43575
_cell_angle_alpha  120.24007
_cell_angle_beta   120.24007
_cell_angle_gamma  89.58469
_cell_volume       289.64599
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.50000 0.00000 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
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