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La4PrNd3

Alexandria ALEX

Alex-ID: agm031849798 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4PrNd3
Alex-ID
agm031849798
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
289.59
ų
Cell a
6.4354
Å
Cell b
3.7200
Å
Cell c
12.2906
Å
α angle
90.00
°
β angle
100.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrNd3
La
4.00 · 50.0%
Pr
1.00 · 12.5%
Nd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0140
eV/atom
Corrected total energy
-38.6988
eV
Raw total energy
-38.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
14.8602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_215_spg10

Decomposition

La2Pr La3PrNd4 LaNd

Computed at

2025-03-16 05:59:55

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: agm031849798).

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 agm031849798
data_agm031849798
_cell_length_a     6.43542
_cell_length_b     3.71996
_cell_length_c     12.29058
_cell_angle_alpha  90.00000
_cell_angle_beta   100.19102
_cell_angle_gamma  90.00000
_cell_volume       289.58866
_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 0.25081 0.00000 0.24957 1.00000
  La2 La 0.74919 0.00000 0.75043 1.00000
  La3 La 0.25013 0.50000 0.75064 1.00000
  La4 La 0.74987 0.50000 0.24936 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
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