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Sn2H5Pt2

Alexandria ALEX

Alex-ID: agm007309714 · Space group: C2 (#5)

Basic Information

Formula
Sn2H5Pt2
Alex-ID
agm007309714
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
247.15
ų
Cell a
10.5649
Å
Cell b
10.5649
Å
Cell c
4.9223
Å
α angle
87.00
°
β angle
87.00
°
γ angle
26.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2H5Pt2
Sn
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-0.0816
eV/atom
Corrected total energy
-74.2289
eV
Raw total energy
-74.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
3.4775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1579_spg5

Decomposition

H2 SnPt

Computed at

2024-02-08 04:14:30

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: agm007309714).

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 agm007309714
data_agm007309714
_cell_length_a     10.56492
_cell_length_b     10.56492
_cell_length_c     4.92226
_cell_angle_alpha  86.99562
_cell_angle_beta   86.99562
_cell_angle_gamma  26.77595
_cell_volume       247.15118
_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 0.06823 0.93177 0.00000 1.00000
  Sn2 Sn 0.56256 0.43744 0.50000 1.00000
  Sn3 Sn 0.06999 0.39332 0.63258 1.00000
  Sn4 Sn 0.60668 0.93001 0.36742 1.00000
  H1 H 0.19302 0.06131 0.96360 1.00000
  H2 H 0.93869 0.80698 0.03640 1.00000
  H3 H 0.67312 0.53033 0.97287 1.00000
  H4 H 0.46967 0.32688 0.02713 1.00000
  H5 H 0.96239 0.82610 0.52994 1.00000
  H6 H 0.17390 0.03761 0.47006 1.00000
  H7 H 0.44971 0.30470 0.53007 1.00000
  H8 H 0.69530 0.55029 0.46993 1.00000
  H9 H 0.52880 0.84588 0.14384 1.00000
  H10 H 0.15412 0.47120 0.85616 1.00000
  Pt1 Pt 0.21428 0.57477 0.78295 1.00000
  Pt2 Pt 0.42523 0.78572 0.21705 1.00000
  Pt3 Pt 0.71903 0.07671 0.27600 1.00000
  Pt4 Pt 0.92329 0.28097 0.72400 1.00000
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