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Cs5KAu5

Alexandria ALEX

Alex-ID: agm013086554 · Space group: P-1 (#2)

Basic Information

Formula
Cs5KAu5
Alex-ID
agm013086554
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
479.60
ų
Cell a
7.4445
Å
Cell b
7.5344
Å
Cell c
9.5839
Å
α angle
74.82
°
β angle
74.96
°
γ angle
70.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5KAu5
Cs
5.00 · 45.5%
K
1.00 · 9.1%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.2925
eV/atom
Corrected total energy
-24.9891
eV
Raw total energy
-24.9891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.3277
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

AB5C5_118_spg2

Decomposition

Cs2K3Au4 Cs5Au4 CsAu

Computed at

2025-02-27 09:51:59

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: agm013086554).

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 agm013086554
data_agm013086554
_cell_length_a     7.44453
_cell_length_b     7.53440
_cell_length_c     9.58387
_cell_angle_alpha  74.82227
_cell_angle_beta   74.95708
_cell_angle_gamma  70.26732
_cell_volume       479.59896
_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 0.65371 0.67006 0.34210 1.00000
  Cs2 Cs 0.17327 0.16150 0.34047 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 0.82673 0.83850 0.65953 1.00000
  Cs5 Cs 0.34629 0.32994 0.65790 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.31088 0.83495 0.68323 1.00000
  Au2 Au 0.84846 0.32159 0.68692 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.15154 0.67841 0.31308 1.00000
  Au5 Au 0.68912 0.16505 0.31677 1.00000
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