Navigation

HEAS Data Platform · Materials Science Database

K2Sn3GeAu4

Alexandria ALEX

Alex-ID: agm004508917 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
K2Sn3GeAu4
Alex-ID
agm004508917
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
261.69
ų
Cell a
4.8856
Å
Cell b
4.8856
Å
Cell c
10.9636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sn3GeAu4
K
2.00 · 20.0%
Sn
3.00 · 30.0%
Ge
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.2591
eV/atom
Corrected total energy
-34.5308
eV
Raw total energy
-34.5308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.9985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

K(SnAu)2 K4Ge2Au7 K(SnAu)3 Ge

Computed at

2022-06-21 07:19:52.841061

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: agm004508917).

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 agm004508917
data_agm004508917
_cell_length_a     4.88556
_cell_length_b     4.88556
_cell_length_c     10.96365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.68818
_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 0.00000 0.24900 1.00000
  K2 K 0.00000 0.50000 0.75100 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.87563 1.00000
  Sn3 Sn 0.00000 0.50000 0.12437 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.61962 1.00000
  Au4 Au 0.00000 0.50000 0.38038 1.00000
Get direct link