Navigation

HEAS Data Platform · Materials Science Database

Cs5K3

Alexandria ALEX

Alex-ID: agm010075243 · Space group: P-62m (#189)

Basic Information

Formula
Cs5K3
Alex-ID
agm010075243
Elements
2
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
792.91
ų
Cell a
13.3901
Å
Cell b
13.3901
Å
Cell c
5.1065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K3
Cs
5.00 · 62.5%
K
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-7.4453
eV
Raw total energy
-7.4453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.0483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_13_spg65

Decomposition

Cs6K7 Cs

Computed at

2025-07-01 02:22:47

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: agm010075243).

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 agm010075243
data_agm010075243
_cell_length_a     13.39013
_cell_length_b     13.39013
_cell_length_c     5.10647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       792.90504
_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 0.66667 0.33333 0.50000 1.00000
  Cs2 Cs 0.33333 0.66667 0.50000 1.00000
  Cs3 Cs 0.24053 0.00000 0.50000 1.00000
  Cs4 Cs 0.00000 0.24053 0.50000 1.00000
  Cs5 Cs 0.75947 0.75947 0.50000 1.00000
  K1 K 0.61460 0.00000 0.00000 1.00000
  K2 K 0.00000 0.61460 0.00000 1.00000
  K3 K 0.38540 0.38540 0.00000 1.00000
Get direct link