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La12Pr6Nd

Alexandria ALEX

Alex-ID: agm006111920 · Space group: R-3 (#148)

Basic Information

Formula
La12Pr6Nd
Alex-ID
agm006111920
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
694.63
ų
Cell a
9.1333
Å
Cell b
9.8533
Å
Cell c
9.8533
Å
α angle
69.10
°
β angle
72.00
°
γ angle
108.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pr6Nd
La
12.00 · 63.2%
Pr
6.00 · 31.6%
Nd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-92.3447
eV
Raw total energy
-92.3447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.6411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

LaPr La2Pr La3PrNd4

Computed at

2023-08-25 21:18:33.660006

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: agm006111920).

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 agm006111920
data_agm006111920
_cell_length_a     9.13333
_cell_length_b     9.85334
_cell_length_c     9.85334
_cell_angle_alpha  69.09614
_cell_angle_beta   72.00248
_cell_angle_gamma  107.99751
_cell_volume       694.62687
_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 0.52733 0.84342 0.26179 1.00000
  La2 La 0.68391 0.89479 0.84342 1.00000
  La3 La 0.78911 0.26179 0.89479 1.00000
  La4 La 0.47267 0.15658 0.73821 1.00000
  La5 La 0.31609 0.10521 0.15658 1.00000
  La6 La 0.21089 0.73821 0.10521 1.00000
  La7 La 0.26421 0.42050 0.63259 1.00000
  La8 La 0.10319 0.36741 0.05310 1.00000
  La9 La 0.15629 0.05310 0.57950 1.00000
  La10 La 0.73579 0.57950 0.36741 1.00000
  La11 La 0.89681 0.63259 0.94690 1.00000
  La12 La 0.84371 0.94690 0.42050 1.00000
  Pr1 Pr 0.42022 0.47273 0.21122 1.00000
  Pr2 Pr 0.05251 0.68395 0.52727 1.00000
  Pr3 Pr 0.36855 0.78878 0.68395 1.00000
  Pr4 Pr 0.57978 0.52727 0.78878 1.00000
  Pr5 Pr 0.94749 0.31605 0.47273 1.00000
  Pr6 Pr 0.63145 0.21122 0.31605 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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