Navigation

HEAS Data Platform · Materials Science Database

Sn(BiPt)2

Alexandria ALEX

Alex-ID: agm003397409 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sn(BiPt)2
Alex-ID
agm003397409
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
495.69
ų
Cell a
7.1717
Å
Cell b
7.4487
Å
Cell c
9.3258
Å
α angle
90.00
°
β angle
95.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(BiPt)2
Sn
4.00 · 20.0%
Bi
8.00 · 40.0%
Pt
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.2498
eV/atom
Corrected total energy
-100.7592
eV
Raw total energy
-100.7591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
6.5101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1517_spg14

Decomposition

Bi2Pt SnPt

Computed at

2022-02-12 00:33:50.296673

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: agm003397409).

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 agm003397409
data_agm003397409
_cell_length_a     7.17167
_cell_length_b     7.44872
_cell_length_c     9.32583
_cell_angle_alpha  90.00000
_cell_angle_beta   95.73186
_cell_angle_gamma  90.00000
_cell_volume       495.69326
_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
  Sn1 Sn 0.43145 0.36075 0.35871 1.00000
  Sn2 Sn 0.56855 0.63925 0.64129 1.00000
  Sn3 Sn 0.93145 0.13925 0.35871 1.00000
  Sn4 Sn 0.06855 0.86075 0.64129 1.00000
  Bi1 Bi 0.52521 0.25257 0.03527 1.00000
  Bi2 Bi 0.02521 0.24743 0.03527 1.00000
  Bi3 Bi 0.97479 0.75257 0.96473 1.00000
  Bi4 Bi 0.47479 0.74743 0.96473 1.00000
  Bi5 Bi 0.89272 0.60718 0.30326 1.00000
  Bi6 Bi 0.39272 0.89282 0.30326 1.00000
  Bi7 Bi 0.60728 0.10718 0.69674 1.00000
  Bi8 Bi 0.10728 0.39282 0.69674 1.00000
  Pt1 Pt 0.74252 0.93823 0.15385 1.00000
  Pt2 Pt 0.24252 0.56177 0.15385 1.00000
  Pt3 Pt 0.75748 0.43823 0.84615 1.00000
  Pt4 Pt 0.25748 0.06177 0.84615 1.00000
  Pt5 Pt 0.76375 0.37404 0.52040 1.00000
  Pt6 Pt 0.26375 0.12596 0.52040 1.00000
  Pt7 Pt 0.73625 0.87404 0.47960 1.00000
  Pt8 Pt 0.23625 0.62596 0.47960 1.00000
Get direct link