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K2Rb9Ag

Alexandria ALEX

Alex-ID: agm102000531 · Space group: P1 (#1)

Basic Information

Formula
K2Rb9Ag
Alex-ID
agm102000531
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
942.09
ų
Cell a
5.1951
Å
Cell b
13.5889
Å
Cell c
14.6594
Å
α angle
110.14
°
β angle
75.85
°
γ angle
95.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb9Ag
K
2.00 · 16.7%
Rb
9.00 · 75.0%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
0.0374
eV/atom
Corrected total energy
-13.3146
eV
Raw total energy
-13.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
9.3329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

K Rb K2Ag3

Computed at

2025-05-19 21:33:29

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: agm102000531).

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 agm102000531
data_agm102000531
_cell_length_a     5.19511
_cell_length_b     13.58891
_cell_length_c     14.65939
_cell_angle_alpha  110.13684
_cell_angle_beta   75.85384
_cell_angle_gamma  95.49058
_cell_volume       942.09176
_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 0.57838 0.71512 0.24077 1.00000
  K2 K 0.26005 0.29875 0.62340 1.00000
  Rb1 Rb 0.44558 0.93352 0.05508 1.00000
  Rb2 Rb 0.09315 0.43690 0.03229 1.00000
  Rb3 Rb 0.82209 0.55684 0.48235 1.00000
  Rb4 Rb 0.43162 0.31023 0.21945 1.00000
  Rb5 Rb 0.64184 0.15505 0.86082 1.00000
  Rb6 Rb 0.80108 0.10351 0.32917 1.00000
  Rb7 Rb 0.71236 0.57864 0.83595 1.00000
  Rb8 Rb 0.99243 0.93130 0.51323 1.00000
  Rb9 Rb 0.21658 0.83982 0.75424 1.00000
  Ag1 Ag 0.00483 0.14032 0.05326 1.00000
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