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SnH8PdPt2

Alexandria ALEX

Alex-ID: agm007200541 · Space group: P-1 (#2)

Basic Information

Formula
SnH8PdPt2
Alex-ID
agm007200541
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.83
ų
Cell a
4.5936
Å
Cell b
5.0011
Å
Cell c
5.5459
Å
α angle
102.13
°
β angle
93.06
°
γ angle
114.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH8PdPt2
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-46.9670
eV
Raw total energy
-46.9670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1635
eV
DOS at Fermi level
1.9483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1168_spg12

Decomposition

H10Pt Sn2HPd6 H3Pt SnPt

Computed at

2024-01-28 17:16:05.046444

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: agm007200541).

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 agm007200541
data_agm007200541
_cell_length_a     4.59358
_cell_length_b     5.00110
_cell_length_c     5.54585
_cell_angle_alpha  102.12672
_cell_angle_beta   93.06394
_cell_angle_gamma  114.59754
_cell_volume       111.82674
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.52840 0.71524 0.82263 1.00000
  H2 H 0.26071 0.22558 0.79578 1.00000
  H3 H 0.47160 0.28476 0.17737 1.00000
  H4 H 0.12654 0.36137 0.41907 1.00000
  H5 H 0.87346 0.63863 0.58093 1.00000
  H6 H 0.16540 0.72914 0.03822 1.00000
  H7 H 0.83460 0.27086 0.96178 1.00000
  H8 H 0.73929 0.77442 0.20422 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.12474 0.48193 0.73826 1.00000
  Pt2 Pt 0.87526 0.51807 0.26174 1.00000
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