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K8RbAg6

Alexandria ALEX

Alex-ID: agm072153276 · Space group: R-3 (#148)

Basic Information

Formula
K8RbAg6
Alex-ID
agm072153276
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
737.27
ų
Cell a
9.0385
Å
Cell b
9.0385
Å
Cell c
9.0385
Å
α angle
88.16
°
β angle
88.16
°
γ angle
88.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8RbAg6
K
8.00 · 53.3%
Rb
1.00 · 6.7%
Ag
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
0.0957
eV/atom
Corrected total energy
-25.4564
eV
Raw total energy
-25.4564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

K Rb K2Ag3

Computed at

2024-10-06 14:46:49.563433

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: agm072153276).

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 agm072153276
data_agm072153276
_cell_length_a     9.03848
_cell_length_b     9.03848
_cell_length_c     9.03848
_cell_angle_alpha  88.15517
_cell_angle_beta   88.15517
_cell_angle_gamma  88.15517
_cell_volume       737.26597
_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
  K1 K 0.24808 0.24808 0.24808 1.00000
  K2 K 0.75192 0.75192 0.75192 1.00000
  K3 K 0.71631 0.08260 0.41301 1.00000
  K4 K 0.41301 0.71631 0.08260 1.00000
  K5 K 0.08260 0.41301 0.71631 1.00000
  K6 K 0.28369 0.91740 0.58699 1.00000
  K7 K 0.58699 0.28369 0.91740 1.00000
  K8 K 0.91740 0.58699 0.28369 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.29449 0.56694 0.42061 1.00000
  Ag2 Ag 0.42061 0.29449 0.56694 1.00000
  Ag3 Ag 0.56694 0.42061 0.29449 1.00000
  Ag4 Ag 0.70551 0.43306 0.57939 1.00000
  Ag5 Ag 0.57939 0.70551 0.43306 1.00000
  Ag6 Ag 0.43306 0.57939 0.70551 1.00000
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