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Sn3P4Pt7

Alexandria ALEX

Alex-ID: agm009803293 · Space group: P-1 (#2)

Basic Information

Formula
Sn3P4Pt7
Alex-ID
agm009803293
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
263.99
ų
Cell a
3.4303
Å
Cell b
8.5933
Å
Cell c
10.0050
Å
α angle
99.17
°
β angle
96.07
°
γ angle
112.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3P4Pt7
Sn
3.00 · 21.4%
P
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.2079
eV/atom
Formation energy
-0.3474
eV/atom
Corrected total energy
-81.1281
eV
Raw total energy
-81.1281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
5.3473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_51_spg12

Decomposition

SnPt3 P2Pt SnPt

Computed at

2024-03-31 17:24:34

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: agm009803293).

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 agm009803293
data_agm009803293
_cell_length_a     3.43033
_cell_length_b     8.59334
_cell_length_c     10.00499
_cell_angle_alpha  99.17357
_cell_angle_beta   96.06854
_cell_angle_gamma  112.71934
_cell_volume       263.99255
_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 0.77917 0.25677 0.15009 1.00000
  Sn2 Sn 0.22083 0.74323 0.84991 1.00000
  Sn3 Sn 0.50000 0.00000 0.50000 1.00000
  P1 P 0.36333 0.58172 0.37366 1.00000
  P2 P 0.63667 0.41828 0.62634 1.00000
  P3 P 0.11404 0.19950 0.85254 1.00000
  P4 P 0.88596 0.80050 0.14746 1.00000
  Pt1 Pt 0.80436 0.40235 0.85850 1.00000
  Pt2 Pt 0.13228 0.07406 0.29060 1.00000
  Pt3 Pt 0.99008 0.32821 0.46967 1.00000
  Pt4 Pt 0.19564 0.59765 0.14150 1.00000
  Pt5 Pt 0.00992 0.67179 0.53033 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.86772 0.92594 0.70940 1.00000
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