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La3Pr4Nd

Alexandria ALEX

Alex-ID: agm015487597 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3Pr4Nd
Alex-ID
agm015487597
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.09
ų
Cell a
12.6191
Å
Cell b
12.6191
Å
Cell c
6.4925
Å
α angle
75.03
°
β angle
104.97
°
γ angle
162.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr4Nd
La
3.00 · 37.5%
Pr
4.00 · 50.0%
Nd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-38.6306
eV
Raw total energy
-38.6306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
10.9039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1457_spg2

Decomposition

La3Pr5 La3PrNd4

Computed at

2025-02-07 08:23:00

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: agm015487597).

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 agm015487597
data_agm015487597
_cell_length_a     12.61905
_cell_length_b     12.61905
_cell_length_c     6.49247
_cell_angle_alpha  75.03189
_cell_angle_beta   104.96811
_cell_angle_gamma  162.92120
_cell_volume       293.09309
_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
  La2 La 0.62471 0.37529 0.78802 1.00000
  La3 La 0.37529 0.62471 0.21198 1.00000
  Pr1 Pr 0.87470 0.12530 0.70938 1.00000
  Pr2 Pr 0.12530 0.87470 0.29062 1.00000
  Pr3 Pr 0.74934 0.25066 0.24943 1.00000
  Pr4 Pr 0.25066 0.74934 0.75057 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
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