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Sn8P4Pt

Alexandria ALEX

Alex-ID: agm098091849 · Space group: P1 (#1)

Basic Information

Formula
Sn8P4Pt
Alex-ID
agm098091849
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
320.06
ų
Cell a
4.5832
Å
Cell b
9.9203
Å
Cell c
8.5528
Å
α angle
55.50
°
β angle
87.15
°
γ angle
88.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn8P4Pt
Sn
8.00 · 61.5%
P
4.00 · 30.8%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-59.5595
eV
Raw total energy
-59.5595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1086
eV
DOS at Fermi level
4.0430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Sn4P3 Sn P2Pt

Computed at

2025-06-18 03:37:15

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: agm098091849).

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 agm098091849
data_agm098091849
_cell_length_a     4.58320
_cell_length_b     9.92028
_cell_length_c     8.55283
_cell_angle_alpha  55.49567
_cell_angle_beta   87.15194
_cell_angle_gamma  88.48946
_cell_volume       320.06341
_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 0.74731 0.16263 0.17225 1.00000
  Sn2 Sn 0.65776 0.63947 0.18959 1.00000
  Sn3 Sn 0.69174 0.59805 0.74064 1.00000
  Sn4 Sn 0.76931 0.23694 0.59806 1.00000
  Sn5 Sn 0.29924 0.79246 0.40900 1.00000
  Sn6 Sn 0.28063 0.33569 0.28394 1.00000
  Sn7 Sn 0.25899 0.29254 0.85898 1.00000
  Sn8 Sn 0.30321 0.90763 0.75058 1.00000
  P1 P 0.02403 0.01455 0.94067 1.00000
  P2 P 0.06762 0.60633 0.98184 1.00000
  P3 P 0.97414 0.53130 0.50534 1.00000
  P4 P 0.89659 0.92037 0.51484 1.00000
  Pt1 Pt 0.52940 0.96205 0.05428 1.00000
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