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La(PrNd)3

Alexandria ALEX

Alex-ID: agm005877142 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La(PrNd)3
Alex-ID
agm005877142
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
520.60
ų
Cell a
9.0719
Å
Cell b
9.0719
Å
Cell c
9.0719
Å
α angle
59.39
°
β angle
59.39
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrNd)3
La
2.00 · 14.3%
Pr
6.00 · 42.9%
Nd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2012
eV/atom
Formation energy
0.1983
eV/atom
Corrected total energy
-64.4168
eV
Raw total energy
-64.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
22.8617
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2023-08-06 04:01:22.247880

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: agm005877142).

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 agm005877142
data_agm005877142
_cell_length_a     9.07187
_cell_length_b     9.07187
_cell_length_c     9.07187
_cell_angle_alpha  59.38995
_cell_angle_beta   59.38994
_cell_angle_gamma  59.38994
_cell_volume       520.59996
_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 0.35238 0.35238 0.35238 1.00000
  La2 La 0.64762 0.64762 0.64762 1.00000
  Pr1 Pr 0.72683 0.56602 0.06475 1.00000
  Pr2 Pr 0.06475 0.72683 0.56602 1.00000
  Pr3 Pr 0.56602 0.06475 0.72683 1.00000
  Pr4 Pr 0.43398 0.93525 0.27317 1.00000
  Pr5 Pr 0.93525 0.27317 0.43398 1.00000
  Pr6 Pr 0.27317 0.43398 0.93525 1.00000
  Nd1 Nd 0.70759 0.18241 0.93788 1.00000
  Nd2 Nd 0.18241 0.93788 0.70759 1.00000
  Nd3 Nd 0.93788 0.70759 0.18241 1.00000
  Nd4 Nd 0.06212 0.29241 0.81759 1.00000
  Nd5 Nd 0.81759 0.06212 0.29241 1.00000
  Nd6 Nd 0.29241 0.81759 0.06212 1.00000
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