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SnHPt3

Alexandria ALEX

Alex-ID: agm006677458 · Space group: C2/m (#12)

Basic Information

Formula
SnHPt3
Alex-ID
agm006677458
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.21
ų
Cell a
5.5294
Å
Cell b
5.5294
Å
Cell c
5.9095
Å
α angle
76.39
°
β angle
76.39
°
γ angle
60.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHPt3
Sn
2.00 · 20.0%
H
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.2372
eV/atom
Corrected total energy
-53.3856
eV
Raw total energy
-53.3856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
2.7096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_51_spg2

Decomposition

H3Pt SnPt3 SnPt

Computed at

2024-02-25 12:46:57

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: agm006677458).

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 agm006677458
data_agm006677458
_cell_length_a     5.52937
_cell_length_b     5.52937
_cell_length_c     5.90949
_cell_angle_alpha  76.38770
_cell_angle_beta   76.38770
_cell_angle_gamma  60.43332
_cell_volume       151.20843
_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 0.21512 0.21512 0.70331 1.00000
  Sn2 Sn 0.78488 0.78488 0.29669 1.00000
  H1 H 0.76451 0.23549 0.50000 1.00000
  H2 H 0.23549 0.76451 0.50000 1.00000
  Pt1 Pt 0.30154 0.80346 0.19863 1.00000
  Pt2 Pt 0.80346 0.30154 0.19863 1.00000
  Pt3 Pt 0.29752 0.29752 0.22317 1.00000
  Pt4 Pt 0.19654 0.69846 0.80137 1.00000
  Pt5 Pt 0.70248 0.70248 0.77683 1.00000
  Pt6 Pt 0.69846 0.19654 0.80137 1.00000
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