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SnHPd4

Alexandria ALEX

Alex-ID: agm005890537 · Space group: C2/c (#15)

Basic Information

Formula
SnHPd4
Alex-ID
agm005890537
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
170.22
ų
Cell a
4.9471
Å
Cell b
6.0911
Å
Cell c
6.0909
Å
α angle
104.56
°
β angle
100.08
°
γ angle
100.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHPd4
Sn
2.00 · 16.7%
H
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.3234
eV/atom
Corrected total energy
-59.9087
eV
Raw total energy
-59.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0532
eV
DOS at Fermi level
4.4125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

HPd SnPd3

Computed at

2023-07-10 03:42:05.117209

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: agm005890537).

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 agm005890537
data_agm005890537
_cell_length_a     4.94709
_cell_length_b     6.09114
_cell_length_c     6.09092
_cell_angle_alpha  104.55651
_cell_angle_beta   100.08267
_cell_angle_gamma  100.08599
_cell_volume       170.21830
_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 0.75000 0.63226 0.36773 1.00000
  Sn2 Sn 0.25000 0.36774 0.63227 1.00000
  H1 H 0.25001 0.00877 0.99124 1.00000
  H2 H 0.74999 0.99123 0.00876 1.00000
  Pd1 Pd 0.86179 0.57734 0.81348 1.00000
  Pd2 Pd 0.04845 0.96885 0.23196 1.00000
  Pd3 Pd 0.63821 0.18652 0.42267 1.00000
  Pd4 Pd 0.45156 0.76805 0.03116 1.00000
  Pd5 Pd 0.54844 0.23195 0.96884 1.00000
  Pd6 Pd 0.36179 0.81348 0.57733 1.00000
  Pd7 Pd 0.95155 0.03115 0.76804 1.00000
  Pd8 Pd 0.13821 0.42266 0.18652 1.00000
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