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K3(Si2Au)2

Alexandria ALEX

Alex-ID: agm005672153 · Space group: C2/m (#12)

Basic Information

Formula
K3(Si2Au)2
Alex-ID
agm005672153
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.67
ų
Cell a
4.5080
Å
Cell b
7.0121
Å
Cell c
8.0554
Å
α angle
75.25
°
β angle
73.75
°
γ angle
71.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Si2Au)2
K
3.00 · 33.3%
Si
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.0291
eV/atom
Corrected total energy
-31.8149
eV
Raw total energy
-31.8149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1305_spg12

Decomposition

K2Si2Au3 KSi Si

Computed at

2023-06-28 07:47:00.538554

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: agm005672153).

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 agm005672153
data_agm005672153
_cell_length_a     4.50803
_cell_length_b     7.01212
_cell_length_c     8.05544
_cell_angle_alpha  75.25310
_cell_angle_beta   73.75099
_cell_angle_gamma  71.24962
_cell_volume       227.66695
_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 0.26996 0.81071 0.64938 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.73004 0.18929 0.35062 1.00000
  Si1 Si 0.24299 0.44597 0.06804 1.00000
  Si2 Si 0.75701 0.55403 0.93196 1.00000
  Si3 Si 0.97488 0.39963 0.65060 1.00000
  Si4 Si 0.02512 0.60037 0.34940 1.00000
  Au1 Au 0.50562 0.71988 0.26888 1.00000
  Au2 Au 0.49438 0.28012 0.73112 1.00000
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