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K8SnAu4

Alexandria ALEX

Alex-ID: agm097689147 · Space group: Pm (#6)

Basic Information

Formula
K8SnAu4
Alex-ID
agm097689147
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
512.87
ų
Cell a
4.8844
Å
Cell b
10.3617
Å
Cell c
11.9737
Å
α angle
57.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8SnAu4
K
8.00 · 61.5%
Sn
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.2201
eV/atom
Corrected total energy
-28.7915
eV
Raw total energy
-28.7915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1062
eV
DOS at Fermi level
7.1350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

K23(Sn3Au4)3 K5Au3 K

Computed at

2025-06-16 06:56:53

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: agm097689147).

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 agm097689147
data_agm097689147
_cell_length_a     4.88435
_cell_length_b     10.36173
_cell_length_c     11.97372
_cell_angle_alpha  57.81511
_cell_angle_beta   90.00193
_cell_angle_gamma  90.00274
_cell_volume       512.87314
_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 0.38450 0.02615 0.32405 1.00000
  K2 K 0.38468 0.65144 0.06543 1.00000
  K3 K 0.38451 0.62418 0.67587 1.00000
  K4 K 0.88443 0.30222 0.70053 1.00000
  K5 K 0.88446 0.74709 0.30513 1.00000
  K6 K 0.88440 0.29811 0.38347 1.00000
  K7 K 0.88497 0.30886 0.01419 1.00000
  K8 K 0.38451 0.97600 0.71913 1.00000
  Sn1 Sn 0.38499 0.04651 0.00013 1.00000
  Au1 Au 0.88500 0.95645 0.96816 1.00000
  Au2 Au 0.88459 0.69693 0.83387 1.00000
  Au3 Au 0.38446 0.47157 0.46248 1.00000
  Au4 Au 0.88449 0.89449 0.54757 1.00000
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