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La5Pr3

Alexandria ALEX

Alex-ID: agm044802108 · Space group: I4/mmm (#139)

Basic Information

Formula
La5Pr3
Alex-ID
agm044802108
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
293.08
ų
Cell a
7.4555
Å
Cell b
7.4555
Å
Cell c
7.4555
Å
α angle
119.99
°
β angle
119.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr3
La
5.00 · 62.5%
Pr
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0111
eV/atom
Corrected total energy
-38.9001
eV
Raw total energy
-38.9001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
15.2252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_12_spg166

Decomposition

LaPr La2Pr

Computed at

2025-01-21 02:16:18

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: agm044802108).

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 agm044802108
data_agm044802108
_cell_length_a     7.45550
_cell_length_b     7.45550
_cell_length_c     7.45550
_cell_angle_alpha  119.98900
_cell_angle_beta   119.98900
_cell_angle_gamma  90.01905
_cell_volume       293.08112
_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 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.00000 0.50000 0.00000 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
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