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Cs3K7Au4

Alexandria ALEX

Alex-ID: agm005702372 · Space group: C2/m (#12)

Basic Information

Formula
Cs3K7Au4
Alex-ID
agm005702372
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
669.52
ų
Cell a
5.3612
Å
Cell b
11.3734
Å
Cell c
12.0443
Å
α angle
71.91
°
β angle
77.14
°
γ angle
76.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K7Au4
Cs
3.00 · 21.4%
K
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.1664
eV/atom
Corrected total energy
-25.7231
eV
Raw total energy
-25.7231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
7.9683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

CsK2 Cs6Au K5Au3

Computed at

2023-06-29 16:49:17.075145

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: agm005702372).

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 agm005702372
data_agm005702372
_cell_length_a     5.36117
_cell_length_b     11.37337
_cell_length_c     12.04431
_cell_angle_alpha  71.91475
_cell_angle_beta   77.14055
_cell_angle_gamma  76.36772
_cell_volume       669.51762
_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 0.30097 0.18077 0.21730 1.00000
  Cs2 Cs 0.69903 0.81923 0.78270 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  K1 K 0.31619 0.84376 0.52385 1.00000
  K2 K 0.49439 0.24428 0.76694 1.00000
  K3 K 0.82737 0.42613 0.91913 1.00000
  K4 K 0.68381 0.15624 0.47615 1.00000
  K5 K 0.17263 0.57387 0.08087 1.00000
  K6 K 0.00000 0.00000 0.00000 1.00000
  K7 K 0.50561 0.75572 0.23306 1.00000
  Au1 Au 0.66522 0.42761 0.24195 1.00000
  Au2 Au 0.33478 0.57239 0.75805 1.00000
  Au3 Au 0.87459 0.92125 0.32956 1.00000
  Au4 Au 0.12541 0.07875 0.67044 1.00000
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