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Pr2Sn5Pt3

Alexandria ALEX

Alex-ID: agm005609853 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2Sn5Pt3
Alex-ID
agm005609853
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
462.16
ų
Cell a
4.6189
Å
Cell b
7.4912
Å
Cell c
13.5550
Å
α angle
90.00
°
β angle
99.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sn5Pt3
Pr
4.00 · 20.0%
Sn
10.00 · 50.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.7813
eV/atom
Corrected total energy
-111.3189
eV
Raw total energy
-111.3189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
5.8100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_16_spg36

Decomposition

Sn2Pt Pr2Sn5 Pr3(Sn3Pt2)2

Computed at

2023-06-25 11:12:04.695540

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: agm005609853).

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 agm005609853
data_agm005609853
_cell_length_a     4.61888
_cell_length_b     7.49119
_cell_length_c     13.55498
_cell_angle_alpha  90.00000
_cell_angle_beta   99.80968
_cell_angle_gamma  90.00000
_cell_volume       462.15783
_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 0.47650 0.75213 0.95300 1.00000
  Pr2 Pr 0.17270 0.73633 0.34540 1.00000
  Pr3 Pr 0.82730 0.23633 0.65460 1.00000
  Pr4 Pr 0.52350 0.25213 0.04700 1.00000
  Sn1 Sn 0.40244 0.38530 0.80488 1.00000
  Sn2 Sn 0.28886 0.51272 0.57772 1.00000
  Sn3 Sn 0.71114 0.01272 0.42228 1.00000
  Sn4 Sn 0.12023 0.25787 0.24046 1.00000
  Sn5 Sn 0.29594 0.93312 0.59187 1.00000
  Sn6 Sn 0.95140 0.09045 0.90279 1.00000
  Sn7 Sn 0.70406 0.43312 0.40813 1.00000
  Sn8 Sn 0.87977 0.75787 0.75954 1.00000
  Sn9 Sn 0.04860 0.59045 0.09721 1.00000
  Sn10 Sn 0.59756 0.88530 0.19512 1.00000
  Pt1 Pt 0.77709 0.71364 0.55418 1.00000
  Pt2 Pt 0.60546 0.51432 0.21091 1.00000
  Pt3 Pt 0.05142 0.96895 0.10283 1.00000
  Pt4 Pt 0.22291 0.21364 0.44582 1.00000
  Pt5 Pt 0.94858 0.46895 0.89717 1.00000
  Pt6 Pt 0.39454 0.01432 0.78909 1.00000
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