Navigation

HEAS Data Platform · Materials Science Database

Pr5SnPt2

Alexandria ALEX

Alex-ID: agm005909552 · Space group: I4/mcm (#140)

Basic Information

Formula
Pr5SnPt2
Alex-ID
agm005909552
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
464.03
ų
Cell a
8.1568
Å
Cell b
8.1568
Å
Cell c
9.0504
Å
α angle
116.78
°
β angle
116.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SnPt2
Pr
10.00 · 62.5%
Sn
2.00 · 12.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.7906
eV/atom
Corrected total energy
-92.8462
eV
Raw total energy
-92.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1714
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Pr5Sn2Pt Pr7Pt3 PrPt

Computed at

2023-09-05 08:57:02

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: agm005909552).

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 agm005909552
data_agm005909552
_cell_length_a     8.15679
_cell_length_b     8.15679
_cell_length_c     9.05037
_cell_angle_alpha  116.78429
_cell_angle_beta   116.78428
_cell_angle_gamma  90.00000
_cell_volume       464.03114
_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 0.52125 0.70102 0.72227 1.00000
  Pr2 Pr 0.79898 0.97875 0.27773 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Pr5 Pr 0.20102 0.02125 0.72227 1.00000
  Pr6 Pr 0.70102 0.20102 0.72227 1.00000
  Pr7 Pr 0.02125 0.52125 0.72227 1.00000
  Pr8 Pr 0.29898 0.79898 0.27773 1.00000
  Pr9 Pr 0.97875 0.47875 0.27773 1.00000
  Pr10 Pr 0.47875 0.29898 0.27773 1.00000
  Sn1 Sn 0.75000 0.75000 0.50000 1.00000
  Sn2 Sn 0.25000 0.25000 0.50000 1.00000
  Pt1 Pt 0.13415 0.36585 1.00000 1.00000
  Pt2 Pt 0.63415 0.13415 1.00000 1.00000
  Pt3 Pt 0.36585 0.86585 0.00000 1.00000
  Pt4 Pt 0.86585 0.63415 0.00000 1.00000
Get direct link