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K2SiAu2

Alexandria ALEX

Alex-ID: agm003393005 · Space group: C2/c (#15)

Basic Information

Formula
K2SiAu2
Alex-ID
agm003393005
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
274.98
ų
Cell a
6.2583
Å
Cell b
6.2583
Å
Cell c
7.7934
Å
α angle
82.38
°
β angle
82.38
°
γ angle
65.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SiAu2
K
4.00 · 40.0%
Si
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.2245
eV/atom
Corrected total energy
-30.6088
eV
Raw total energy
-30.6088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
2.2895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1427_spg15

Decomposition

K5Au3 K2Si2Au3 KSi

Computed at

2022-02-11 23:26:28.608688

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: agm003393005).

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 agm003393005
data_agm003393005
_cell_length_a     6.25829
_cell_length_b     6.25829
_cell_length_c     7.79342
_cell_angle_alpha  82.37860
_cell_angle_beta   82.37860
_cell_angle_gamma  65.83015
_cell_volume       274.98277
_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 0.46707 0.23159 0.13573 1.00000
  K2 K 0.76841 0.53293 0.36427 1.00000
  K3 K 0.53293 0.76841 0.86427 1.00000
  K4 K 0.23159 0.46707 0.63573 1.00000
  Si1 Si 0.05482 0.94518 0.25000 1.00000
  Si2 Si 0.94518 0.05482 0.75000 1.00000
  Au1 Au 0.73810 0.01806 0.50749 1.00000
  Au2 Au 0.98194 0.26190 0.99251 1.00000
  Au3 Au 0.26190 0.98194 0.49251 1.00000
  Au4 Au 0.01806 0.73810 0.00749 1.00000
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