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LaPr5In6

Alexandria ALEX

Alex-ID: agm006115629 · Space group: Immm (#71)

Basic Information

Formula
LaPr5In6
Alex-ID
agm006115629
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
359.48
ų
Cell a
5.5337
Å
Cell b
9.5892
Å
Cell c
9.5892
Å
α angle
120.06
°
β angle
106.77
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr5In6
Pr
5.00 · 41.7%
In
6.00 · 50.0%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.4792
eV/atom
Corrected total energy
-51.2155
eV
Raw total energy
-51.2155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.6528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

LaPr4In5 PrIn

Computed at

2023-08-28 20:20:07.942148

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: agm006115629).

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 agm006115629
data_agm006115629
_cell_length_a     5.53373
_cell_length_b     9.58921
_cell_length_c     9.58921
_cell_angle_alpha  120.06471
_cell_angle_beta   106.77013
_cell_angle_gamma  106.77011
_cell_volume       359.48418
_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
  Pr1 Pr 0.50000 0.16404 0.83596 1.00000
  Pr2 Pr 0.00000 0.33202 0.66798 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 1.00000 0.66798 0.33202 1.00000
  Pr5 Pr 0.50000 0.83596 0.16404 1.00000
  In1 In 0.25320 0.08512 0.42124 1.00000
  In2 In 0.74680 0.57876 0.91488 1.00000
  In3 In 0.75642 0.25643 0.25643 1.00000
  In4 In 0.24358 0.74357 0.74357 1.00000
  In5 In 0.25320 0.42124 0.08512 1.00000
  In6 In 0.74680 0.91488 0.57876 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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