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K3Sn8Pd3

Alexandria ALEX

Alex-ID: agm003376141 · Space group: Immm (#71)

Basic Information

Formula
K3Sn8Pd3
Alex-ID
agm003376141
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
375.45
ų
Cell a
4.8764
Å
Cell b
9.1975
Å
Cell c
9.1975
Å
α angle
74.93
°
β angle
74.63
°
γ angle
74.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sn8Pd3
K
3.00 · 21.4%
Sn
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.2618
eV/atom
Corrected total energy
-54.5735
eV
Raw total energy
-54.5735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

K4Sn9 SnPd KSn

Computed at

2022-02-09 00:01:10.589844

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: agm003376141).

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 agm003376141
data_agm003376141
_cell_length_a     4.87643
_cell_length_b     9.19746
_cell_length_c     9.19746
_cell_angle_alpha  74.92550
_cell_angle_beta   74.62732
_cell_angle_gamma  74.62732
_cell_volume       375.44678
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.82153 0.17847 0.17847 1.00000
  K3 K 0.17847 0.82153 0.82153 1.00000
  Sn1 Sn 0.61759 0.08374 0.68107 1.00000
  Sn2 Sn 0.38241 0.91626 0.31893 1.00000
  Sn3 Sn 0.61759 0.68107 0.08374 1.00000
  Sn4 Sn 0.38241 0.31893 0.91626 1.00000
  Sn5 Sn 0.83503 0.80184 0.52809 1.00000
  Sn6 Sn 0.16497 0.19816 0.47191 1.00000
  Sn7 Sn 0.83503 0.52809 0.80184 1.00000
  Sn8 Sn 0.16497 0.47191 0.19816 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.76999 0.23000 1.00000
  Pd3 Pd 0.00000 0.23000 0.76999 1.00000
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