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La3(Pr3In)2

Alexandria ALEX

Alex-ID: agm003348752 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La3(Pr3In)2
Alex-ID
agm003348752
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
404.02
ų
Cell a
4.7287
Å
Cell b
4.7287
Å
Cell c
18.3756
Å
α angle
97.39
°
β angle
97.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Pr3In)2
La
3.00 · 27.3%
Pr
6.00 · 54.5%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
0.0600
eV/atom
Corrected total energy
-48.3647
eV
Raw total energy
-48.3647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
17.7442
Total magnetisation
0.4372
μB

Additional Information

Prototype ID

A2B3C6_167_spg139

Decomposition

La5PrIn2 LaPr5In2 Pr

Computed at

2022-02-02 17:42:12.050111

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: agm003348752).

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 agm003348752
data_agm003348752
_cell_length_a     4.72866
_cell_length_b     4.72866
_cell_length_c     18.37563
_cell_angle_alpha  97.39255
_cell_angle_beta   97.39255
_cell_angle_gamma  90.00000
_cell_volume       404.02381
_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 0.00000 0.00000 1.00000
  La2 La 0.83096 0.83096 0.66192 1.00000
  La3 La 0.16904 0.16904 0.33808 1.00000
  Pr1 Pr 0.08103 0.58103 0.16206 1.00000
  Pr2 Pr 0.58103 0.08103 0.16206 1.00000
  Pr3 Pr 0.91897 0.41897 0.83794 1.00000
  Pr4 Pr 0.41897 0.91897 0.83794 1.00000
  Pr5 Pr 0.73007 0.73007 0.46014 1.00000
  Pr6 Pr 0.26993 0.26993 0.53986 1.00000
  In1 In 0.35702 0.35701 0.71403 1.00000
  In2 In 0.64298 0.64299 0.28597 1.00000
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