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Pr2InSn3

Alexandria ALEX

Alex-ID: agm041983459 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2InSn3
Alex-ID
agm041983459
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.35
ų
Cell a
4.5004
Å
Cell b
4.8005
Å
Cell c
8.1137
Å
α angle
90.00
°
β angle
106.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2InSn3
Pr
2.00 · 33.3%
In
1.00 · 16.7%
Sn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.6133
eV/atom
Corrected total energy
-28.0258
eV
Raw total energy
-28.0258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_69_spg65

Decomposition

PrSn2 Pr3Sn4 PrIn3

Computed at

2025-04-13 16:15:00

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: agm041983459).

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 agm041983459
data_agm041983459
_cell_length_a     4.50040
_cell_length_b     4.80050
_cell_length_c     8.11367
_cell_angle_alpha  90.00000
_cell_angle_beta   106.17718
_cell_angle_gamma  90.00000
_cell_volume       168.34870
_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 0.14873 0.50000 0.29801 1.00000
  Pr2 Pr 0.85127 0.50000 0.70199 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.32223 0.00000 0.64348 1.00000
  Sn2 Sn 0.67777 0.00000 0.35652 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
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