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Cs3KAu2

Alexandria ALEX

Alex-ID: agm017233299 · Space group: P-1 (#2)

Basic Information

Formula
Cs3KAu2
Alex-ID
agm017233299
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
691.90
ų
Cell a
5.1410
Å
Cell b
11.2303
Å
Cell c
13.2721
Å
α angle
67.94
°
β angle
80.18
°
γ angle
78.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3KAu2
Cs
6.00 · 50.0%
K
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.2200
eV/atom
Corrected total energy
-23.0922
eV
Raw total energy
-23.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0578
eV
DOS at Fermi level
7.4575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2407_spg12

Decomposition

Cs6Au K5Au3 Cs2Au

Computed at

2025-04-15 06:27:03

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: agm017233299).

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 agm017233299
data_agm017233299
_cell_length_a     5.14104
_cell_length_b     11.23028
_cell_length_c     13.27213
_cell_angle_alpha  67.93938
_cell_angle_beta   80.17508
_cell_angle_gamma  78.43491
_cell_volume       691.90474
_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
  Cs1 Cs 0.16938 0.93008 0.74824 1.00000
  Cs2 Cs 0.83062 0.06992 0.25176 1.00000
  Cs3 Cs 0.38730 0.26373 0.92599 1.00000
  Cs4 Cs 0.61270 0.73627 0.07401 1.00000
  Cs5 Cs 0.62451 0.26805 0.52451 1.00000
  Cs6 Cs 0.37549 0.73195 0.47549 1.00000
  K1 K 0.79931 0.61081 0.77670 1.00000
  K2 K 0.20069 0.38919 0.22330 1.00000
  Au1 Au 0.23536 0.57584 0.95672 1.00000
  Au2 Au 0.76464 0.42416 0.04328 1.00000
  Au3 Au 0.75833 0.92713 0.55142 1.00000
  Au4 Au 0.24167 0.07287 0.44858 1.00000
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