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Pr2Sn2Pt

Alexandria ALEX

Alex-ID: agm003390551 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sn2Pt
Alex-ID
agm003390551
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.22
ų
Cell a
4.6520
Å
Cell b
6.1347
Å
Cell c
10.3924
Å
α angle
87.40
°
β angle
77.07
°
γ angle
67.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sn2Pt
Pr
4.00 · 40.0%
Sn
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.9077
eV/atom
Corrected total energy
-56.3999
eV
Raw total energy
-56.3999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
6.5875
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2_1402_spg12

Decomposition

PrSnPt PrSn

Computed at

2022-02-12 00:10:43.224668

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: agm003390551).

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 agm003390551
data_agm003390551
_cell_length_a     4.65204
_cell_length_b     6.13472
_cell_length_c     10.39239
_cell_angle_alpha  87.39934
_cell_angle_beta   77.06652
_cell_angle_gamma  67.71854
_cell_volume       267.22384
_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 0.67168 0.32730 0.32933 1.00000
  Pr2 Pr 0.93488 0.25222 0.87801 1.00000
  Pr3 Pr 0.32832 0.67270 0.67067 1.00000
  Pr4 Pr 0.06512 0.74778 0.12199 1.00000
  Sn1 Sn 0.10509 0.23999 0.54982 1.00000
  Sn2 Sn 0.64394 0.82781 0.88431 1.00000
  Sn3 Sn 0.89491 0.76001 0.45018 1.00000
  Sn4 Sn 0.35606 0.17219 0.11569 1.00000
  Pt1 Pt 0.60909 0.11232 0.66950 1.00000
  Pt2 Pt 0.39091 0.88768 0.33050 1.00000
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