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K3Sn2Pd7

Alexandria ALEX

Alex-ID: agm024555966 · Space group: R-3m (#166)

Basic Information

Formula
K3Sn2Pd7
Alex-ID
agm024555966
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.90
ų
Cell a
5.9442
Å
Cell b
5.9442
Å
Cell c
9.2543
Å
α angle
71.32
°
β angle
108.68
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sn2Pd7
K
3.00 · 25.0%
Sn
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.2648
eV/atom
Corrected total energy
-50.8394
eV
Raw total energy
-50.8394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

SnPd3 K KPd2

Computed at

2025-05-16 15:54:11

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: agm024555966).

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 agm024555966
data_agm024555966
_cell_length_a     5.94418
_cell_length_b     5.94418
_cell_length_c     9.25426
_cell_angle_alpha  71.31538
_cell_angle_beta   108.68462
_cell_angle_gamma  120.07855
_cell_volume       262.89640
_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 0.00000 0.00000 0.50000 1.00000
  K2 K 0.14038 0.85962 0.92084 1.00000
  K3 K 0.85962 0.14038 0.07916 1.00000
  Sn1 Sn 0.33173 0.66827 0.49353 1.00000
  Sn2 Sn 0.66827 0.33173 0.50647 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.08735 0.42500 0.73700 1.00000
  Pd3 Pd 0.57500 0.91265 0.73700 1.00000
  Pd4 Pd 0.57450 0.42550 0.73733 1.00000
  Pd5 Pd 0.91265 0.57500 0.26300 1.00000
  Pd6 Pd 0.42550 0.57450 0.26267 1.00000
  Pd7 Pd 0.42500 0.08735 0.26300 1.00000
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