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Cs5K2Au6

Alexandria ALEX

Alex-ID: agm005656501 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Cs5K2Au6
Alex-ID
agm005656501
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,214.07
ų
Cell a
4.9907
Å
Cell b
14.1829
Å
Cell c
17.1523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K2Au6
Cs
10.00 · 38.5%
K
4.00 · 15.4%
Au
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.2742
eV/atom
Corrected total energy
-59.4294
eV
Raw total energy
-59.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_81_spg55

Decomposition

Cs2K3Au4 Cs5Au4 CsAu

Computed at

2023-06-21 17:15:52.619641

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: agm005656501).

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 agm005656501
data_agm005656501
_cell_length_a     4.99066
_cell_length_b     14.18287
_cell_length_c     17.15231
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1214.07155
_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 0.50000 0.32899 0.49286 1.00000
  Cs2 Cs 0.50000 0.67101 0.50714 1.00000
  Cs3 Cs 0.50000 0.82899 0.00714 1.00000
  Cs4 Cs 0.50000 0.17101 0.99286 1.00000
  Cs5 Cs 0.50000 0.58505 0.25996 1.00000
  Cs6 Cs 0.50000 0.41495 0.74004 1.00000
  Cs7 Cs 0.50000 0.08505 0.24004 1.00000
  Cs8 Cs 0.50000 0.91495 0.75996 1.00000
  Cs9 Cs 0.50000 0.50000 0.00000 1.00000
  Cs10 Cs 0.50000 0.00000 0.50000 1.00000
  K1 K 0.00000 0.33955 0.27807 1.00000
  K2 K 0.00000 0.66045 0.72193 1.00000
  K3 K 0.00000 0.83955 0.22193 1.00000
  K4 K 0.00000 0.16045 0.77807 1.00000
  Au1 Au 0.00000 0.15263 0.39228 1.00000
  Au2 Au 0.00000 0.84737 0.60772 1.00000
  Au3 Au 0.00000 0.65263 0.10772 1.00000
  Au4 Au 0.00000 0.34737 0.89228 1.00000
  Au5 Au 0.50000 0.33403 0.16025 1.00000
  Au6 Au 0.50000 0.66597 0.83975 1.00000
  Au7 Au 0.50000 0.83403 0.33975 1.00000
  Au8 Au 0.50000 0.16597 0.66025 1.00000
  Au9 Au 0.00000 0.50524 0.41503 1.00000
  Au10 Au 0.00000 0.49476 0.58497 1.00000
  Au11 Au 0.00000 0.00524 0.08497 1.00000
  Au12 Au 0.00000 0.99476 0.91503 1.00000
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