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Sn7As2Pt

Alexandria ALEX

Alex-ID: agm012401892 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Sn7As2Pt
Alex-ID
agm012401892
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
548.31
ų
Cell a
10.3160
Å
Cell b
10.3160
Å
Cell c
8.8103
Å
α angle
78.02
°
β angle
78.02
°
γ angle
36.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn7As2Pt
Sn
14.00 · 70.0%
As
4.00 · 20.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-88.0254
eV
Raw total energy
-88.0254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
8.0142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_723_spg15

Decomposition

Sn4Pt Sn4As3 Sn

Computed at

2024-06-24 11:16:37.583769

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: agm012401892).

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 agm012401892
data_agm012401892
_cell_length_a     10.31597
_cell_length_b     10.31597
_cell_length_c     8.81027
_cell_angle_alpha  78.02349
_cell_angle_beta   78.02349
_cell_angle_gamma  36.82166
_cell_volume       548.31402
_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 0.90124 0.65228 0.36431 1.00000
  Sn2 Sn 0.65228 0.90124 0.86431 1.00000
  Sn3 Sn 0.90835 0.21601 0.50228 1.00000
  Sn4 Sn 0.90105 0.36862 0.11518 1.00000
  Sn5 Sn 0.44697 0.55303 0.25000 1.00000
  Sn6 Sn 0.21601 0.90835 0.00228 1.00000
  Sn7 Sn 0.63138 0.09895 0.38482 1.00000
  Sn8 Sn 0.36862 0.90105 0.61518 1.00000
  Sn9 Sn 0.78399 0.09165 0.99772 1.00000
  Sn10 Sn 0.55303 0.44697 0.75000 1.00000
  Sn11 Sn 0.09895 0.63138 0.88482 1.00000
  Sn12 Sn 0.09165 0.78399 0.49772 1.00000
  Sn13 Sn 0.34772 0.09876 0.13569 1.00000
  Sn14 Sn 0.09876 0.34772 0.63569 1.00000
  As1 As 0.58433 0.72395 0.32254 1.00000
  As2 As 0.72395 0.58433 0.82254 1.00000
  As3 As 0.27605 0.41567 0.17746 1.00000
  As4 As 0.41567 0.27605 0.67746 1.00000
  Pt1 Pt 0.86612 0.13388 0.25000 1.00000
  Pt2 Pt 0.13388 0.86612 0.75000 1.00000
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