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La5(PrIn)3

Alexandria ALEX

Alex-ID: agm005685067 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La5(PrIn)3
Alex-ID
agm005685067
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
379.56
ų
Cell a
3.5239
Å
Cell b
11.1521
Å
Cell c
11.1521
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PrIn)3
La
5.00 · 45.5%
Pr
3.00 · 27.3%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3697
eV/atom
Formation energy
0.0608
eV/atom
Corrected total energy
-46.6290
eV
Raw total energy
-46.6290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5476
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

La5PrIn2 LaPr5In2 La4PrIn3

Computed at

2023-06-22 22:37:32.929212

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: agm005685067).

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 agm005685067
data_agm005685067
_cell_length_a     3.52393
_cell_length_b     11.15214
_cell_length_c     11.15214
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99957
_cell_angle_gamma  89.99894
_cell_volume       379.55527
_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 0.66667 0.33333 1.00000
  La2 La 0.50000 0.33333 0.66667 1.00000
  La3 La 0.50001 0.34233 0.00000 1.00000
  La4 La 0.49999 0.65767 0.65767 1.00000
  La5 La 0.50000 0.00000 0.34233 1.00000
  Pr1 Pr 0.50000 0.83108 1.00000 1.00000
  Pr2 Pr 0.50001 0.16892 0.16892 1.00000
  Pr3 Pr 0.50000 1.00000 0.83108 1.00000
  In1 In 0.00000 0.58656 1.00000 1.00000
  In2 In 0.00000 1.00000 0.58656 1.00000
  In3 In 1.00000 0.41344 0.41344 1.00000
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