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Cs4K2AgAu2

Alexandria ALEX

Alex-ID: agm004569415 · Space group: C2/m (#12)

Basic Information

Formula
Cs4K2AgAu2
Alex-ID
agm004569415
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
487.47
ų
Cell a
6.1553
Å
Cell b
10.8454
Å
Cell c
11.1178
Å
α angle
134.55
°
β angle
106.08
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4K2AgAu2
Cs
4.00 · 44.4%
K
2.00 · 22.2%
Ag
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.1176
eV/atom
Corrected total energy
-16.0941
eV
Raw total energy
-16.0941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_305_spg12

Decomposition

Cs6Au Cs2Au K2Ag3 K5Au3

Computed at

2022-06-19 15:48:22.873456

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: agm004569415).

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 agm004569415
data_agm004569415
_cell_length_a     6.15526
_cell_length_b     10.84540
_cell_length_c     11.11776
_cell_angle_alpha  134.54668
_cell_angle_beta   106.07999
_cell_angle_gamma  89.96989
_cell_volume       487.47085
_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 0.54707 0.87423 0.09368 1.00000
  Cs2 Cs 0.73734 0.62654 0.47495 1.00000
  Cs3 Cs 0.45293 0.12577 0.90632 1.00000
  Cs4 Cs 0.26266 0.37346 0.52505 1.00000
  K1 K 0.12531 0.73660 0.25051 1.00000
  K2 K 0.87469 0.26340 0.74949 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.08275 0.36144 0.16567 1.00000
  Au2 Au 0.91725 0.63856 0.83433 1.00000
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