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La6Pr2Nd3

Alexandria ALEX

Alex-ID: agm003348965 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La6Pr2Nd3
Alex-ID
agm003348965
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
434.45
ų
Cell a
5.8317
Å
Cell b
5.8317
Å
Cell c
13.4238
Å
α angle
102.55
°
β angle
102.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pr2Nd3
La
6.00 · 54.5%
Pr
2.00 · 18.2%
Nd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4360
eV/atom
Formation energy
0.4284
eV/atom
Corrected total energy
-48.7367
eV
Raw total energy
-48.7367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

La2Pr La3PrNd4 LaNd

Computed at

2022-02-04 17:38:26.493122

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: agm003348965).

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 agm003348965
data_agm003348965
_cell_length_a     5.83167
_cell_length_b     5.83167
_cell_length_c     13.42376
_cell_angle_alpha  102.54547
_cell_angle_beta   102.54547
_cell_angle_gamma  90.00000
_cell_volume       434.44675
_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 0.09796 0.59796 0.19592 1.00000
  La2 La 0.59796 0.09796 0.19592 1.00000
  La3 La 0.90204 0.40204 0.80408 1.00000
  La4 La 0.40204 0.90204 0.80408 1.00000
  La5 La 0.70244 0.70244 0.40489 1.00000
  La6 La 0.29756 0.29756 0.59511 1.00000
  Pr1 Pr 0.44141 0.44141 0.88281 1.00000
  Pr2 Pr 0.55859 0.55859 0.11719 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.83779 0.83779 0.67558 1.00000
  Nd3 Nd 0.16221 0.16221 0.32442 1.00000
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