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La5Pr2Nd

Alexandria ALEX

Alex-ID: agm045484187 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
La5Pr2Nd
Alex-ID
agm045484187
Elements
3
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
580.74
ų
Cell a
7.4212
Å
Cell b
7.4189
Å
Cell c
10.5478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr2Nd
La
10.00 · 62.5%
Pr
4.00 · 25.0%
Nd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-77.7954
eV
Raw total energy
-77.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
28.1012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2610_spg123

Decomposition

La2Pr LaNd

Computed at

2025-02-27 10:34:09

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: agm045484187).

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 agm045484187
data_agm045484187
_cell_length_a     7.42124
_cell_length_b     7.41894
_cell_length_c     10.54781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.73855
_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 0.75068 0.24909 0.75058 1.00000
  La2 La 0.24932 0.24909 0.75058 1.00000
  La3 La 0.75068 0.75091 0.24942 1.00000
  La4 La 0.24932 0.75091 0.24942 1.00000
  La5 La 0.75068 0.75091 0.75058 1.00000
  La6 La 0.75068 0.24909 0.24942 1.00000
  La7 La 0.24932 0.75091 0.75058 1.00000
  La8 La 0.24932 0.24909 0.24942 1.00000
  La9 La 0.00000 0.00000 0.50000 1.00000
  La10 La 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
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