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La5PrNd4

Alexandria ALEX

Alex-ID: agm061937366 · Space group: C2/m (#12)

Basic Information

Formula
La5PrNd4
Alex-ID
agm061937366
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.08
ų
Cell a
8.3470
Å
Cell b
8.3470
Å
Cell c
12.3071
Å
α angle
77.67
°
β angle
102.33
°
γ angle
154.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrNd4
La
5.00 · 50.0%
Pr
1.00 · 10.0%
Nd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-48.4040
eV
Raw total energy
-48.4040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
18.4379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_479_spg12

Decomposition

La2Pr La3PrNd4 LaNd

Computed at

2025-03-29 08:48:40

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: agm061937366).

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 agm061937366
data_agm061937366
_cell_length_a     8.34704
_cell_length_b     8.34704
_cell_length_c     12.30714
_cell_angle_alpha  77.67169
_cell_angle_beta   102.32831
_cell_angle_gamma  154.43272
_cell_volume       361.08320
_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 0.89979 0.10021 0.69978 1.00000
  La2 La 0.10021 0.89979 0.30022 1.00000
  La3 La 0.29944 0.70056 0.89983 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  La5 La 0.70056 0.29944 0.10017 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.19997 0.80003 0.59978 1.00000
  Nd2 Nd 0.39996 0.60004 0.20059 1.00000
  Nd3 Nd 0.60004 0.39996 0.79941 1.00000
  Nd4 Nd 0.80003 0.19997 0.40022 1.00000
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