Navigation

HEAS Data Platform · Materials Science Database

Sn(Pd2Se)2

Alexandria ALEX

Alex-ID: agm003453056 · Space group: Cmcm (#63)

Basic Information

Formula
Sn(Pd2Se)2
Alex-ID
agm003453056
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.87
ų
Cell a
3.5832
Å
Cell b
5.7870
Å
Cell c
13.0786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(Pd2Se)2
Sn
2.00 · 14.3%
Pd
8.00 · 57.1%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-0.2528
eV/atom
Corrected total energy
-67.0501
eV
Raw total energy
-67.0501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
7.1235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1686_spg63

Decomposition

SnPdSe SnPd3 PdSe

Computed at

2022-02-19 14:53:47.909996

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: agm003453056).

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 agm003453056
data_agm003453056
_cell_length_a     3.58320
_cell_length_b     5.78698
_cell_length_c     13.07858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.03461
_cell_volume       257.87177
_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 0.52650 0.05300 0.75000 1.00000
  Sn2 Sn 0.47350 0.94700 0.25000 1.00000
  Pd1 Pd 0.83733 0.67467 0.14237 1.00000
  Pd2 Pd 0.83733 0.67467 0.35763 1.00000
  Pd3 Pd 0.16267 0.32533 0.85763 1.00000
  Pd4 Pd 0.16267 0.32533 0.64237 1.00000
  Pd5 Pd 0.83502 0.67005 0.75000 1.00000
  Pd6 Pd 0.16498 0.32995 0.25000 1.00000
  Pd7 Pd 0.50000 0.00000 0.00000 1.00000
  Pd8 Pd 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.14381 0.28763 0.44182 1.00000
  Se2 Se 0.85619 0.71237 0.94182 1.00000
  Se3 Se 0.14381 0.28763 0.05818 1.00000
  Se4 Se 0.85619 0.71237 0.55818 1.00000
Get direct link