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La3Pr4

Alexandria ALEX

Alex-ID: agm015467904 · Space group: P1 (#1)

Basic Information

Formula
La3Pr4
Alex-ID
agm015467904
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
511.07
ų
Cell a
7.4339
Å
Cell b
8.3166
Å
Cell c
9.1388
Å
α angle
111.33
°
β angle
89.99
°
γ angle
102.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr4
La
6.00 · 42.9%
Pr
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
0.0135
eV/atom
Corrected total energy
-67.6469
eV
Raw total energy
-67.6469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
26.3513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_36_spg148

Decomposition

LaPr La3Pr5

Computed at

2025-03-11 11:33:21

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: agm015467904).

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 agm015467904
data_agm015467904
_cell_length_a     7.43394
_cell_length_b     8.31662
_cell_length_c     9.13878
_cell_angle_alpha  111.32811
_cell_angle_beta   89.98848
_cell_angle_gamma  102.86272
_cell_volume       511.07147
_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 0.80372 0.08891 0.96399 1.00000
  La2 La 0.37470 0.37439 0.39210 1.00000
  La3 La 0.94661 0.66038 0.82059 1.00000
  La4 La 0.66060 0.51867 0.10792 1.00000
  La5 La 0.73200 0.80349 0.53627 1.00000
  La6 La 0.23253 0.80429 0.53591 1.00000
  Pr1 Pr 0.30351 0.08878 0.96402 1.00000
  Pr2 Pr 0.44701 0.66005 0.82060 1.00000
  Pr3 Pr 0.08943 0.23282 0.67971 1.00000
  Pr4 Pr 0.51759 0.94570 0.24951 1.00000
  Pr5 Pr 0.58956 0.23242 0.67883 1.00000
  Pr6 Pr 0.01759 0.94674 0.24981 1.00000
  Pr7 Pr 0.16075 0.51867 0.10824 1.00000
  Pr8 Pr 0.87441 0.37468 0.39249 1.00000
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