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La5Pr3

Alexandria ALEX

Alex-ID: agm008780484 · Space group: Pmmn (#59)

Basic Information

Formula
La5Pr3
Alex-ID
agm008780484
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
592.07
ų
Cell a
6.0469
Å
Cell b
6.5005
Å
Cell c
15.0624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr3
La
10.00 · 62.5%
Pr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-77.4521
eV
Raw total energy
-77.4521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
28.3925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_356_spg11

Decomposition

LaPr La2Pr

Computed at

2024-04-22 15:52:42.484338

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: agm008780484).

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 agm008780484
data_agm008780484
_cell_length_a     6.04690
_cell_length_b     6.50053
_cell_length_c     15.06245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       592.07471
_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 0.83156 0.37488 1.00000
  La2 La 0.50000 0.16844 0.87488 1.00000
  La3 La 0.00000 0.83156 0.62512 1.00000
  La4 La 0.50000 0.16844 0.12512 1.00000
  La5 La 0.50000 0.66454 0.50000 1.00000
  La6 La 0.00000 0.33546 0.00000 1.00000
  La7 La 0.00000 0.83335 0.87524 1.00000
  La8 La 0.50000 0.16665 0.37524 1.00000
  La9 La 0.00000 0.83335 0.12476 1.00000
  La10 La 0.50000 0.16665 0.62476 1.00000
  Pr1 Pr 0.50000 0.66635 0.24996 1.00000
  Pr2 Pr 0.00000 0.33365 0.74996 1.00000
  Pr3 Pr 0.50000 0.66635 0.75004 1.00000
  Pr4 Pr 0.00000 0.33365 0.25004 1.00000
  Pr5 Pr 0.00000 0.33285 0.50000 1.00000
  Pr6 Pr 0.50000 0.66715 0.00000 1.00000
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