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SnH8Pd3

Alexandria ALEX

Alex-ID: agm007472533 · Space group: P1 (#1)

Basic Information

Formula
SnH8Pd3
Alex-ID
agm007472533
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.47
ų
Cell a
4.9955
Å
Cell b
3.7868
Å
Cell c
6.9594
Å
α angle
75.81
°
β angle
70.93
°
γ angle
65.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH8Pd3
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-45.1826
eV
Raw total energy
-45.1826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3220
eV
DOS at Fermi level
1.4708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_646_spg5

Decomposition

Sn2HPd6 H2

Computed at

2024-02-08 21:15:45

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: agm007472533).

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 agm007472533
data_agm007472533
_cell_length_a     4.99552
_cell_length_b     3.78679
_cell_length_c     6.95936
_cell_angle_alpha  75.81250
_cell_angle_beta   70.92720
_cell_angle_gamma  65.71746
_cell_volume       112.47480
_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 0.61174 0.44742 0.98451 1.00000
  H1 H 0.73138 0.21885 0.34916 1.00000
  H2 H 0.00149 0.16269 0.75786 1.00000
  H3 H 0.38686 0.75668 0.55368 1.00000
  H4 H 0.98623 0.57343 0.41321 1.00000
  H5 H 0.90644 0.73125 0.07571 1.00000
  H6 H 0.26821 0.29981 0.91940 1.00000
  H7 H 0.30711 0.97679 0.24685 1.00000
  H8 H 0.74666 0.96150 0.70787 1.00000
  Pd1 Pd 0.01989 0.99916 0.47630 1.00000
  Pd2 Pd 0.66486 0.77352 0.30504 1.00000
  Pd3 Pd 0.36912 0.09890 0.71037 1.00000
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