Navigation

HEAS Data Platform · Materials Science Database

LaPrNd6

Alexandria ALEX

Alex-ID: agm017947587 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaPrNd6
Alex-ID
agm017947587
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.52
ų
Cell a
6.3977
Å
Cell b
6.3977
Å
Cell c
10.4581
Å
α angle
65.88
°
β angle
114.12
°
γ angle
131.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrNd6
La
1.00 · 12.5%
Pr
1.00 · 12.5%
Nd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-38.2173
eV
Raw total energy
-38.2173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
13.2693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_263_spg12

Decomposition

PrNd2 La3PrNd4 Nd

Computed at

2025-07-01 23:56:58

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: agm017947587).

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 agm017947587
data_agm017947587
_cell_length_a     6.39768
_cell_length_b     6.39768
_cell_length_c     10.45806
_cell_angle_alpha  65.88208
_cell_angle_beta   114.11792
_cell_angle_gamma  131.75814
_cell_volume       285.52137
_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 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.49945 0.50055 0.75074 1.00000
  Nd2 Nd 0.50055 0.49945 0.24926 1.00000
  Nd3 Nd 0.74997 0.25003 0.62561 1.00000
  Nd4 Nd 0.24982 0.75018 0.87546 1.00000
  Nd5 Nd 0.25003 0.74997 0.37439 1.00000
  Nd6 Nd 0.75018 0.24982 0.12454 1.00000
Get direct link