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KSi2Au3

Alexandria ALEX

Alex-ID: agm017161887 · Space group: Cmcm (#63)

Basic Information

Formula
KSi2Au3
Alex-ID
agm017161887
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.01
ų
Cell a
6.8503
Å
Cell b
6.8503
Å
Cell c
5.7193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSi2Au3
K
2.00 · 16.7%
Si
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.2002
eV/atom
Corrected total energy
-45.9634
eV
Raw total energy
-45.9634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
2.7357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

KSiAu3 Si

Computed at

2025-01-19 07:16:40

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: agm017161887).

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 agm017161887
data_agm017161887
_cell_length_a     6.85029
_cell_length_b     6.85029
_cell_length_c     5.71930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.47016
_cell_volume       256.00699
_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 0.14794 0.14794 0.75000 1.00000
  K2 K 0.85206 0.85206 0.25000 1.00000
  Si1 Si 0.68676 0.31324 0.50000 1.00000
  Si2 Si 0.68676 0.31324 0.00000 1.00000
  Si3 Si 0.31324 0.68676 0.00000 1.00000
  Si4 Si 0.31324 0.68676 0.50000 1.00000
  Au1 Au 0.99855 0.41020 0.25000 1.00000
  Au2 Au 0.41020 0.99855 0.25000 1.00000
  Au3 Au 0.00145 0.58980 0.75000 1.00000
  Au4 Au 0.42345 0.42345 0.25000 1.00000
  Au5 Au 0.57655 0.57655 0.75000 1.00000
  Au6 Au 0.58980 0.00145 0.75000 1.00000
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