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La3Pr8Nd3

Alexandria ALEX

Alex-ID: agm005684883 · Space group: Immm (#71)

Basic Information

Formula
La3Pr8Nd3
Alex-ID
agm005684883
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
512.56
ų
Cell a
5.8612
Å
Cell b
10.0862
Å
Cell c
10.0862
Å
α angle
103.34
°
β angle
73.11
°
γ angle
73.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr8Nd3
La
3.00 · 21.4%
Pr
8.00 · 57.1%
Nd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
0.1006
eV/atom
Corrected total energy
-65.9631
eV
Raw total energy
-65.9631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
20.0267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

La3Pr5 La3PrNd4 Pr

Computed at

2023-06-29 10:41:33.828144

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: agm005684883).

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 agm005684883
data_agm005684883
_cell_length_a     5.86125
_cell_length_b     10.08618
_cell_length_c     10.08618
_cell_angle_alpha  103.34229
_cell_angle_beta   73.10860
_cell_angle_gamma  73.10861
_cell_volume       512.56118
_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 0.80693 0.19307 0.19307 1.00000
  La3 La 0.19307 0.80693 0.80693 1.00000
  Pr1 Pr 0.65950 0.11817 0.56283 1.00000
  Pr2 Pr 0.34050 0.88183 0.43717 1.00000
  Pr3 Pr 0.65950 0.56283 0.11817 1.00000
  Pr4 Pr 0.34050 0.43717 0.88183 1.00000
  Pr5 Pr 0.83651 0.76691 0.56007 1.00000
  Pr6 Pr 0.16349 0.23309 0.43993 1.00000
  Pr7 Pr 0.83651 0.56007 0.76691 1.00000
  Pr8 Pr 0.16349 0.43993 0.23309 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.81598 0.18402 1.00000
  Nd3 Nd 1.00000 0.18402 0.81598 1.00000
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