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K3SnSb2Au9

Alexandria ALEX

Alex-ID: agm004677758 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
K3SnSb2Au9
Alex-ID
agm004677758
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
446.94
ų
Cell a
7.2351
Å
Cell b
7.2351
Å
Cell c
9.8588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SnSb2Au9
K
3.00 · 20.0%
Sn
1.00 · 6.7%
Sb
2.00 · 13.3%
Au
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.1867
eV/atom
Corrected total energy
-47.8513
eV
Raw total energy
-47.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_94_spg164

Decomposition

KAu5 K2Sb2Au3 SnAu

Computed at

2022-07-01 05:33:19.880120

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: agm004677758).

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 agm004677758
data_agm004677758
_cell_length_a     7.23511
_cell_length_b     7.23511
_cell_length_c     9.85884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       446.93711
_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 0.33333 0.66667 0.72377 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.66667 0.33333 0.27623 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33333 0.66667 0.17097 1.00000
  Sb2 Sb 0.66667 0.33333 0.82903 1.00000
  Au1 Au 0.79623 0.20377 0.58338 1.00000
  Au2 Au 0.79623 0.59247 0.58338 1.00000
  Au3 Au 0.40753 0.20377 0.58338 1.00000
  Au4 Au 0.59247 0.79623 0.41662 1.00000
  Au5 Au 0.20377 0.40753 0.41662 1.00000
  Au6 Au 0.20377 0.79623 0.41662 1.00000
  Au7 Au 0.50000 0.00000 0.00000 1.00000
  Au8 Au 0.00000 0.50000 0.00000 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
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