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K3(LiAu2)2

Alexandria ALEX

Alex-ID: agm005668936 · Space group: C2/m (#12)

Basic Information

Formula
K3(LiAu2)2
Alex-ID
agm005668936
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.87
ų
Cell a
4.6304
Å
Cell b
6.4677
Å
Cell c
9.3411
Å
α angle
103.54
°
β angle
90.00
°
γ angle
110.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(LiAu2)2
K
3.00 · 33.3%
Li
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-23.4772
eV
Raw total energy
-23.4772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

K5Au3 LiAu KAu

Computed at

2023-06-27 08:39:06.025363

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: agm005668936).

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 agm005668936
data_agm005668936
_cell_length_a     4.63045
_cell_length_b     6.46769
_cell_length_c     9.34109
_cell_angle_alpha  103.53870
_cell_angle_beta   90.00000
_cell_angle_gamma  110.97543
_cell_volume       252.86936
_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 0.37378 0.74757 0.62379 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.62622 0.25243 0.37621 1.00000
  Li1 Li 0.32743 0.65485 0.20966 1.00000
  Li2 Li 0.67257 0.34515 0.79034 1.00000
  Au1 Au 0.75142 0.50285 0.08937 1.00000
  Au2 Au 0.08580 0.17159 0.63292 1.00000
  Au3 Au 0.91420 0.82841 0.36708 1.00000
  Au4 Au 0.24858 0.49715 0.91063 1.00000
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