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KAg3Au2

Alexandria ALEX

Alex-ID: agm005702830 · Space group: Cmcm (#63)

Basic Information

Formula
KAg3Au2
Alex-ID
agm005702830
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
290.61
ų
Cell a
5.5593
Å
Cell b
7.2639
Å
Cell c
7.2639
Å
α angle
97.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg3Au2
K
2.00 · 16.7%
Ag
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.0848
eV/atom
Corrected total energy
-33.4393
eV
Raw total energy
-33.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1009
eV
DOS at Fermi level
2.4472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

KAu2 Ag

Computed at

2023-08-19 00:20:23.016233

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: agm005702830).

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 agm005702830
data_agm005702830
_cell_length_a     5.55930
_cell_length_b     7.26386
_cell_length_c     7.26386
_cell_angle_alpha  97.81251
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.60618
_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 0.25000 0.33180 0.33180 1.00000
  K2 K 0.75000 0.66820 0.66820 1.00000
  Ag1 Ag 0.75000 0.45946 0.05759 1.00000
  Ag2 Ag 0.75000 0.05759 0.45946 1.00000
  Ag3 Ag 0.25000 0.54054 0.94241 1.00000
  Ag4 Ag 0.75000 0.06434 0.06434 1.00000
  Ag5 Ag 0.25000 0.93566 0.93566 1.00000
  Ag6 Ag 0.25000 0.94241 0.54054 1.00000
  Au1 Au 0.50000 0.77631 0.22369 1.00000
  Au2 Au 0.00000 0.77631 0.22369 1.00000
  Au3 Au 0.00000 0.22369 0.77631 1.00000
  Au4 Au 0.50000 0.22369 0.77631 1.00000
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