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La9Pr5

Alexandria ALEX

Alex-ID: agm011983181 · Space group: P-1 (#2)

Basic Information

Formula
La9Pr5
Alex-ID
agm011983181
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
511.89
ų
Cell a
6.4639
Å
Cell b
7.4372
Å
Cell c
11.7683
Å
α angle
71.80
°
β angle
79.51
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La9Pr5
La
9.00 · 64.3%
Pr
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
0.0125
eV/atom
Corrected total energy
-68.0920
eV
Raw total energy
-68.0920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
27.8924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B9_314_spg2

Decomposition

LaPr La2Pr

Computed at

2025-02-05 12:26:38

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: agm011983181).

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 agm011983181
data_agm011983181
_cell_length_a     6.46387
_cell_length_b     7.43725
_cell_length_c     11.76828
_cell_angle_alpha  71.79510
_cell_angle_beta   79.51190
_cell_angle_gamma  73.21028
_cell_volume       511.88637
_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 0.00000 0.50000 0.00000 1.00000
  La2 La 0.14386 0.85538 0.71454 1.00000
  La3 La 0.85614 0.14462 0.28546 1.00000
  La4 La 0.57270 0.42939 0.85668 1.00000
  La5 La 0.42730 0.57061 0.14332 1.00000
  La6 La 0.28513 0.21464 0.42827 1.00000
  La7 La 0.71487 0.78536 0.57173 1.00000
  La8 La 0.85732 0.64156 0.28556 1.00000
  La9 La 0.14268 0.35844 0.71444 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.28677 0.71480 0.42834 1.00000
  Pr3 Pr 0.71323 0.28520 0.57166 1.00000
  Pr4 Pr 0.57062 0.92758 0.85758 1.00000
  Pr5 Pr 0.42938 0.07242 0.14242 1.00000
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