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Cs8K6Ag

Alexandria ALEX

Alex-ID: agm066440915 · Space group: P-1 (#2)

Basic Information

Formula
Cs8K6Ag
Alex-ID
agm066440915
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,328.85
ų
Cell a
9.8058
Å
Cell b
12.2206
Å
Cell c
13.1092
Å
α angle
64.94
°
β angle
70.44
°
γ angle
75.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8K6Ag
Cs
8.00 · 53.3%
K
6.00 · 40.0%
Ag
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-16.0283
eV
Raw total energy
-16.0283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_79_spg148

Decomposition

Cs6K7 K2Ag3 Cs

Computed at

2025-03-30 17:13:52

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: agm066440915).

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 agm066440915
data_agm066440915
_cell_length_a     9.80580
_cell_length_b     12.22056
_cell_length_c     13.10924
_cell_angle_alpha  64.93967
_cell_angle_beta   70.44403
_cell_angle_gamma  75.15673
_cell_volume       1328.84615
_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 0.53485 0.60823 0.63506 1.00000
  Cs2 Cs 0.46515 0.39177 0.36494 1.00000
  Cs3 Cs 0.08637 0.88669 0.76137 1.00000
  Cs4 Cs 0.81907 0.72724 0.20797 1.00000
  Cs5 Cs 0.65519 0.17580 0.92521 1.00000
  Cs6 Cs 0.91363 0.11331 0.23863 1.00000
  Cs7 Cs 0.18093 0.27276 0.79203 1.00000
  Cs8 Cs 0.34481 0.82420 0.07479 1.00000
  K1 K 0.05320 0.68815 0.51373 1.00000
  K2 K 0.77290 0.55581 0.93260 1.00000
  K3 K 0.62869 0.97962 0.64745 1.00000
  K4 K 0.94680 0.31185 0.48627 1.00000
  K5 K 0.22710 0.44419 0.06740 1.00000
  K6 K 0.37131 0.02038 0.35255 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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