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KSiAu3

Alexandria ALEX

Alex-ID: agm003712092 · Space group: C2/m (#12)

Basic Information

Formula
KSiAu3
Alex-ID
agm003712092
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.88
ų
Cell a
4.3515
Å
Cell b
7.2133
Å
Cell c
8.5423
Å
α angle
106.61
°
β angle
90.00
°
γ angle
107.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSiAu3
K
2.00 · 20.0%
Si
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.1415
eV/atom
Corrected total energy
-34.1299
eV
Raw total energy
-34.1299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
3.6983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7022_spg12

Decomposition

KSiAu3

Computed at

2022-04-17 22:31:20.232711

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: agm003712092).

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 agm003712092
data_agm003712092
_cell_length_a     4.35148
_cell_length_b     7.21326
_cell_length_c     8.54229
_cell_angle_alpha  106.60845
_cell_angle_beta   90.00000
_cell_angle_gamma  107.55555
_cell_volume       243.88210
_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 0.87389 0.74778 0.04767 1.00000
  K2 K 0.12611 0.25222 0.95233 1.00000
  Si1 Si 0.52529 0.05057 0.36788 1.00000
  Si2 Si 0.47471 0.94943 0.63212 1.00000
  Au1 Au 0.10241 0.20482 0.34002 1.00000
  Au2 Au 0.89759 0.79518 0.65998 1.00000
  Au3 Au 0.34354 0.68707 0.34511 1.00000
  Au4 Au 0.65646 0.31293 0.65489 1.00000
  Au5 Au 0.28537 0.57074 0.70558 1.00000
  Au6 Au 0.71463 0.42926 0.29442 1.00000
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