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SnH4Pd

Alexandria ALEX

Alex-ID: agm007357880 · Space group: P-1 (#2)

Basic Information

Formula
SnH4Pd
Alex-ID
agm007357880
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.65
ų
Cell a
5.3141
Å
Cell b
5.8310
Å
Cell c
4.7541
Å
α angle
90.51
°
β angle
90.08
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH4Pd
Sn
2.00 · 16.7%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
-0.0134
eV/atom
Corrected total energy
-44.4695
eV
Raw total energy
-44.4695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
1.4307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1705_spg11

Decomposition

H2 SnPd

Computed at

2025-04-28 22:32:37

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: agm007357880).

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 agm007357880
data_agm007357880
_cell_length_a     5.31413
_cell_length_b     5.83099
_cell_length_c     4.75412
_cell_angle_alpha  90.51435
_cell_angle_beta   90.08471
_cell_angle_gamma  119.93865
_cell_volume       127.64838
_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 0.21343 0.17823 0.27207 1.00000
  Sn2 Sn 0.78710 0.82199 0.72815 1.00000
  H1 H 0.15037 0.53556 0.70880 1.00000
  H2 H 0.40324 0.56291 0.27057 1.00000
  H3 H 0.30131 0.82294 0.99731 1.00000
  H4 H 0.03885 0.38983 0.72339 1.00000
  H5 H 0.84972 0.46396 0.29077 1.00000
  H6 H 0.59683 0.43732 0.73000 1.00000
  H7 H 0.69917 0.17698 0.00275 1.00000
  H8 H 0.95954 0.61014 0.27598 1.00000
  Pd1 Pd 0.40418 0.08336 0.76729 1.00000
  Pd2 Pd 0.59624 0.91679 0.23292 1.00000
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