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La5Pr2Nd

Alexandria ALEX

Alex-ID: agm044240676 · Space group: I4/mmm (#139)

Basic Information

Formula
La5Pr2Nd
Alex-ID
agm044240676
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
290.87
ų
Cell a
11.1769
Å
Cell b
11.1769
Å
Cell c
11.1769
Å
α angle
152.82
°
β angle
152.82
°
γ angle
38.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr2Nd
La
5.00 · 62.5%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0124
eV/atom
Corrected total energy
-38.8783
eV
Raw total energy
-38.8783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1682_spg12

Decomposition

La2Pr LaNd

Computed at

2025-02-05 12:13:56

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: agm044240676).

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 agm044240676
data_agm044240676
_cell_length_a     11.17694
_cell_length_b     11.17694
_cell_length_c     11.17694
_cell_angle_alpha  152.81855
_cell_angle_beta   152.81855
_cell_angle_gamma  38.81913
_cell_volume       290.86885
_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 0.00000 1.00000
  La2 La 0.87500 0.37500 0.50000 1.00000
  La3 La 0.37500 0.87500 0.50000 1.00000
  La4 La 0.12500 0.62500 0.50000 1.00000
  La5 La 0.62500 0.12500 0.50000 1.00000
  Pr1 Pr 0.74949 0.74949 0.00000 1.00000
  Pr2 Pr 0.25051 0.25051 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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