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Pr2Sn6Pt

Alexandria ALEX

Alex-ID: agm003487643 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Sn6Pt
Alex-ID
agm003487643
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.55
ų
Cell a
4.2534
Å
Cell b
7.8069
Å
Cell c
8.6835
Å
α angle
116.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sn6Pt
Pr
2.00 · 22.2%
Sn
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.4345
eV/atom
Corrected total energy
-43.5835
eV
Raw total energy
-43.5835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.5516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_732_spg65

Decomposition

Sn2Pt Pr2Sn5 Pr3(Sn3Pt2)2

Computed at

2022-03-10 22:18:44.843203

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: agm003487643).

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 agm003487643
data_agm003487643
_cell_length_a     4.25344
_cell_length_b     7.80686
_cell_length_c     8.68351
_cell_angle_alpha  116.71949
_cell_angle_beta   89.99775
_cell_angle_gamma  90.00003
_cell_volume       257.55494
_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 0.49998 0.68581 0.37161 1.00000
  Pr2 Pr 0.50002 0.31419 0.62839 1.00000
  Sn1 Sn 0.99996 0.34180 0.30838 1.00000
  Sn2 Sn 0.00004 0.03343 0.69165 1.00000
  Sn3 Sn 0.00004 0.65820 0.69162 1.00000
  Sn4 Sn 0.50000 0.23506 0.00004 1.00000
  Sn5 Sn 0.99996 0.96657 0.30835 1.00000
  Sn6 Sn 0.50000 0.76494 0.99996 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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