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La(Pr3Sn2)2

Alexandria ALEX

Alex-ID: agm003661700 · Space group: I-42m (#121)

Basic Information

Formula
La(Pr3Sn2)2
Alex-ID
agm003661700
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
408.70
ų
Cell a
8.3763
Å
Cell b
8.3763
Å
Cell c
8.3763
Å
α angle
88.18
°
β angle
121.06
°
γ angle
121.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pr3Sn2)2
La
1.00 · 9.1%
Pr
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2715
eV/atom
Formation energy
-0.3926
eV/atom
Corrected total energy
-53.9606
eV
Raw total energy
-53.9606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.6359
Total magnetisation
0.0071
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Pr5Sn3 La4PrSn3 Pr

Computed at

2022-04-08 13:27:15.580605

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: agm003661700).

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 agm003661700
data_agm003661700
_cell_length_a     8.37627
_cell_length_b     8.37627
_cell_length_c     8.37627
_cell_angle_alpha  88.18001
_cell_angle_beta   121.05627
_cell_angle_gamma  121.05627
_cell_volume       408.70440
_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
  Pr1 Pr 0.00000 0.82280 0.50983 1.00000
  Pr2 Pr 0.00000 0.50983 0.82280 1.00000
  Pr3 Pr 0.68703 0.17720 0.17720 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.31297 0.49017 0.49017 1.00000
  Pr6 Pr 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 1.00000 0.17717 0.62705 1.00000
  Sn2 Sn 0.55012 0.37295 0.37295 1.00000
  Sn3 Sn 1.00000 0.62705 0.17717 1.00000
  Sn4 Sn 0.44988 0.82283 0.82283 1.00000
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