Navigation

HEAS Data Platform · Materials Science Database

LaPrNi3Sn4

Alexandria ALEX

Alex-ID: agm085680296 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
LaPrNi3Sn4
Alex-ID
agm085680296
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
209.02
ų
Cell a
5.3636
Å
Cell b
5.3636
Å
Cell c
8.3897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrNi3Sn4
La
1.00 · 11.1%
Pr
1.00 · 11.1%
Ni
3.00 · 33.3%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2462
eV/atom
Formation energy
-0.3446
eV/atom
Corrected total energy
-46.1760
eV
Raw total energy
-46.1760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.9685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_266_spg8

Decomposition

Pr3(Ni2Sn3)2 LaNiSn2 LaPr(NiSn)4

Computed at

2025-02-23 05:48:12

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: agm085680296).

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 agm085680296
data_agm085680296
_cell_length_a     5.36359
_cell_length_b     5.36359
_cell_length_c     8.38969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       209.01972
_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 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33333 0.66667 0.76582 1.00000
  Sn2 Sn 0.66667 0.33333 0.23418 1.00000
  Sn3 Sn 0.66667 0.33333 0.76582 1.00000
  Sn4 Sn 0.33333 0.66667 0.23418 1.00000
Get direct link