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SnPd3Se2

Alexandria ALEX

Alex-ID: agm033250262 · Space group: R-3m (#166)

Basic Information

Formula
SnPd3Se2
Alex-ID
agm033250262
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
129.86
ų
Cell a
5.5668
Å
Cell b
5.5668
Å
Cell c
5.5671
Å
α angle
62.90
°
β angle
117.10
°
γ angle
117.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPd3Se2
Sn
1.00 · 16.7%
Pd
3.00 · 50.0%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.2796
eV/atom
Corrected total energy
-28.2399
eV
Raw total energy
-28.2399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.5200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

SnPdSe SnPd3 PdSe

Computed at

2025-04-14 07:53:53

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: agm033250262).

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 agm033250262
data_agm033250262
_cell_length_a     5.56680
_cell_length_b     5.56680
_cell_length_c     5.56708
_cell_angle_alpha  62.90444
_cell_angle_beta   117.09556
_cell_angle_gamma  117.09496
_cell_volume       129.86219
_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 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.30333 0.69667 0.19678 1.00000
  Se2 Se 0.69667 0.30333 0.80322 1.00000
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