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La3Pr3Nd8

Alexandria ALEX

Alex-ID: agm003376845 · Space group: Immm (#71)

Basic Information

Formula
La3Pr3Nd8
Alex-ID
agm003376845
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
508.46
ų
Cell a
5.8495
Å
Cell b
10.0518
Å
Cell c
10.0518
Å
α angle
103.18
°
β angle
73.08
°
γ angle
73.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr3Nd8
La
3.00 · 21.4%
Pr
3.00 · 21.4%
Nd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
0.0991
eV/atom
Corrected total energy
-65.9253
eV
Raw total energy
-65.9253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
20.4420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrNd2 La3PrNd4

Computed at

2022-02-09 00:10:48.335616

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: agm003376845).

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 agm003376845
data_agm003376845
_cell_length_a     5.84951
_cell_length_b     10.05185
_cell_length_c     10.05185
_cell_angle_alpha  103.17831
_cell_angle_beta   73.08413
_cell_angle_gamma  73.08413
_cell_volume       508.45887
_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 0.50000 1.00000
  La2 La 0.80575 0.19425 0.19425 1.00000
  La3 La 0.19425 0.80575 0.80575 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.81499 0.18501 1.00000
  Pr3 Pr 0.00000 0.18501 0.81499 1.00000
  Nd1 Nd 0.66043 0.11806 0.56108 1.00000
  Nd2 Nd 0.33957 0.88194 0.43892 1.00000
  Nd3 Nd 0.66043 0.56108 0.11806 1.00000
  Nd4 Nd 0.33957 0.43892 0.88194 1.00000
  Nd5 Nd 0.83718 0.76591 0.55973 1.00000
  Nd6 Nd 0.16282 0.23409 0.44027 1.00000
  Nd7 Nd 0.83718 0.55973 0.76591 1.00000
  Nd8 Nd 0.16282 0.44027 0.23409 1.00000
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