Navigation

HEAS Data Platform · Materials Science Database

LaPr6Nd

Alexandria ALEX

Alex-ID: agm034504343 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaPr6Nd
Alex-ID
agm034504343
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
290.92
ų
Cell a
6.4291
Å
Cell b
3.7216
Å
Cell c
12.3582
Å
α angle
90.00
°
β angle
100.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr6Nd
La
1.00 · 12.5%
Pr
6.00 · 75.0%
Nd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-38.2612
eV
Raw total energy
-38.2612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.6136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_350_spg2

Decomposition

La3Pr5 La3PrNd4 Pr

Computed at

2025-07-01 04:08:46

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: agm034504343).

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 agm034504343
data_agm034504343
_cell_length_a     6.42905
_cell_length_b     3.72163
_cell_length_c     12.35816
_cell_angle_alpha  90.00000
_cell_angle_beta   100.30626
_cell_angle_gamma  90.00000
_cell_volume       290.91705
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.24980 0.00000 0.74906 1.00000
  Pr2 Pr 0.75020 0.00000 0.25094 1.00000
  Pr3 Pr 0.24976 0.50000 0.25126 1.00000
  Pr4 Pr 0.75024 0.50000 0.74874 1.00000
  Pr5 Pr 0.50000 0.00000 0.50000 1.00000
  Pr6 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
Get direct link