Navigation

HEAS Data Platform · Materials Science Database

SnH8Pd2Se

Alexandria ALEX

Alex-ID: agm007588946 · Space group: C2/m (#12)

Basic Information

Formula
SnH8Pd2Se
Alex-ID
agm007588946
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.00
ų
Cell a
4.8949
Å
Cell b
4.8949
Å
Cell c
5.9565
Å
α angle
74.23
°
β angle
74.23
°
γ angle
76.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH8Pd2Se
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3558
eV/atom
Formation energy
0.1892
eV/atom
Corrected total energy
-41.5266
eV
Raw total energy
-41.5266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
1.9725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Sn2HPd6 SnH2Se H3Se H2

Computed at

2024-02-08 00:46:54

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: agm007588946).

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 agm007588946
data_agm007588946
_cell_length_a     4.89489
_cell_length_b     4.89489
_cell_length_c     5.95647
_cell_angle_alpha  74.23262
_cell_angle_beta   74.23262
_cell_angle_gamma  76.03424
_cell_volume       129.99922
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.89382 0.89382 0.73782 1.00000
  H2 H 0.58879 0.58879 0.12889 1.00000
  H3 H 0.10618 0.10618 0.26218 1.00000
  H4 H 0.41121 0.41121 0.87111 1.00000
  H5 H 0.59786 0.03876 0.21097 1.00000
  H6 H 0.40214 0.96124 0.78903 1.00000
  H7 H 0.03876 0.59786 0.21097 1.00000
  H8 H 0.96124 0.40214 0.78903 1.00000
  Pd1 Pd 0.33646 0.33646 0.19141 1.00000
  Pd2 Pd 0.66354 0.66354 0.80859 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
Get direct link