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Sn5(Pd6S)2

Alexandria ALEX

Alex-ID: agm003369712 · Space group: C2/m (#12)

Basic Information

Formula
Sn5(Pd6S)2
Alex-ID
agm003369712
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.78
ų
Cell a
8.7447
Å
Cell b
8.7356
Å
Cell c
6.9442
Å
α angle
126.48
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn5(Pd6S)2
Sn
5.00 · 26.3%
Pd
12.00 · 63.2%
S
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-0.4248
eV/atom
Corrected total energy
-98.6547
eV
Raw total energy
-97.3278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
7.6846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_44_spg12

Decomposition

SnPd2 PdS

Computed at

2022-02-08 11:41:31.906922

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: agm003369712).

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 agm003369712
data_agm003369712
_cell_length_a     8.74466
_cell_length_b     8.73560
_cell_length_c     6.94425
_cell_angle_alpha  126.48462
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03434
_cell_volume       333.78489
_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 0.30042 0.60083 0.72273 1.00000
  Sn2 Sn 0.31491 0.62981 0.21245 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.68509 0.37019 0.78755 1.00000
  Sn5 Sn 0.69958 0.39917 0.27727 1.00000
  Pd1 Pd 0.13075 0.26151 0.19774 1.00000
  Pd2 Pd 0.09160 0.73675 0.09740 1.00000
  Pd3 Pd 0.64515 0.73675 0.09740 1.00000
  Pd4 Pd 0.09124 0.70505 0.49396 1.00000
  Pd5 Pd 0.61381 0.70505 0.49396 1.00000
  Pd6 Pd 0.49598 0.99196 0.76053 1.00000
  Pd7 Pd 0.50402 0.00804 0.23947 1.00000
  Pd8 Pd 0.90876 0.29495 0.50604 1.00000
  Pd9 Pd 0.38619 0.29495 0.50604 1.00000
  Pd10 Pd 0.90840 0.26325 0.90260 1.00000
  Pd11 Pd 0.35485 0.26325 0.90260 1.00000
  Pd12 Pd 0.86925 0.73849 0.80226 1.00000
  S1 S 0.77506 1.00000 1.00000 1.00000
  S2 S 0.22494 0.00000 0.00000 1.00000
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