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Cs3K8Au3

Alexandria ALEX

Alex-ID: agm005688215 · Space group: C2/m (#12)

Basic Information

Formula
Cs3K8Au3
Alex-ID
agm005688215
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
793.71
ų
Cell a
6.3707
Å
Cell b
13.0704
Å
Cell c
11.8536
Å
α angle
57.25
°
β angle
74.41
°
γ angle
75.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K8Au3
Cs
3.00 · 21.4%
K
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-22.6228
eV
Raw total energy
-22.6228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
9.7805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_28_spg71

Decomposition

CsK2 Cs6Au K5Au3

Computed at

2023-06-29 10:58:18.012329

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: agm005688215).

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 agm005688215
data_agm005688215
_cell_length_a     6.37066
_cell_length_b     13.07045
_cell_length_c     11.85364
_cell_angle_alpha  57.25334
_cell_angle_beta   74.41186
_cell_angle_gamma  75.89472
_cell_volume       793.70599
_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 0.26770 0.69534 0.76927 1.00000
  Cs2 Cs 0.73230 0.30466 0.23073 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.11661 0.22164 0.54513 1.00000
  K2 K 0.88339 0.77836 0.45487 1.00000
  K3 K 0.85763 0.44470 0.84005 1.00000
  K4 K 0.14237 0.55530 0.15995 1.00000
  K5 K 0.52331 0.64367 0.30972 1.00000
  K6 K 0.47669 0.35633 0.69028 1.00000
  K7 K 0.34134 0.06010 0.25722 1.00000
  K8 K 0.65866 0.93990 0.74278 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.68490 0.63922 0.99098 1.00000
  Au3 Au 0.31510 0.36078 0.00902 1.00000
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