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La5Pr6

Alexandria ALEX

Alex-ID: agm008317952 · Space group: P1 (#1)

Basic Information

Formula
La5Pr6
Alex-ID
agm008317952
Elements
2
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
402.18
ų
Cell a
6.4534
Å
Cell b
8.3338
Å
Cell c
8.3225
Å
α angle
107.43
°
β angle
104.94
°
γ angle
97.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr6
La
5.00 · 45.5%
Pr
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-53.1801
eV
Raw total energy
-53.1801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_639_spg1

Decomposition

LaPr La3Pr5

Computed at

2024-05-14 12:02:17.939023

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: agm008317952).

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 agm008317952
data_agm008317952
_cell_length_a     6.45342
_cell_length_b     8.33376
_cell_length_c     8.32248
_cell_angle_alpha  107.42909
_cell_angle_beta   104.94197
_cell_angle_gamma  97.39392
_cell_volume       402.17853
_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 0.81821 0.36378 0.81775 1.00000
  La2 La 0.18188 0.63551 0.27246 1.00000
  La3 La 0.45480 0.09138 0.36326 1.00000
  La4 La 0.72580 0.54544 0.45490 1.00000
  La5 La 0.36481 0.27301 0.00068 1.00000
  Pr1 Pr 0.54510 0.90872 0.72736 1.00000
  Pr2 Pr 0.90990 0.18178 0.18145 1.00000
  Pr3 Pr 0.09118 0.81805 0.90910 1.00000
  Pr4 Pr 0.99970 0.00016 0.54581 1.00000
  Pr5 Pr 0.63654 0.72793 0.09064 1.00000
  Pr6 Pr 0.27207 0.45423 0.63657 1.00000
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