Navigation

HEAS Data Platform · Materials Science Database

Pr4In2Sn

Alexandria ALEX

Alex-ID: agm005998050 · Space group: R-3m (#166)

Basic Information

Formula
Pr4In2Sn
Alex-ID
agm005998050
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.33
ų
Cell a
5.4604
Å
Cell b
5.4604
Å
Cell c
9.4241
Å
α angle
73.16
°
β angle
73.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4In2Sn
Pr
4.00 · 57.1%
Sn
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.3658
eV/atom
Corrected total energy
-31.2385
eV
Raw total energy
-31.2385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
7.6920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

PrIn Pr3In Pr5Sn3

Computed at

2023-09-29 23:03:50

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: agm005998050).

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 agm005998050
data_agm005998050
_cell_length_a     5.46044
_cell_length_b     5.46044
_cell_length_c     9.42407
_cell_angle_alpha  73.15955
_cell_angle_beta   73.15955
_cell_angle_gamma  59.99999
_cell_volume       229.32616
_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 0.87375 0.87375 0.37876 1.00000
  Pr2 Pr 0.12625 0.12625 0.62124 1.00000
  Pr3 Pr 0.62103 0.62103 0.13692 1.00000
  Pr4 Pr 0.37898 0.37898 0.86308 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75313 0.75313 0.74062 1.00000
  In2 In 0.24687 0.24687 0.25938 1.00000
Get direct link