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K2Rb2Ag

Alexandria ALEX

Alex-ID: agm002985232 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
K2Rb2Ag
Alex-ID
agm002985232
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
665.79
ų
Cell a
9.3815
Å
Cell b
9.3815
Å
Cell c
7.5647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb2Ag
K
4.00 · 40.0%
Rb
4.00 · 40.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
0.1417
eV/atom
Corrected total energy
-12.5642
eV
Raw total energy
-12.5642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

K Rb K2Ag3

Computed at

2017-11-01 18:13:32

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: agm002985232).

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 agm002985232
data_agm002985232
_cell_length_a     9.38148
_cell_length_b     9.38148
_cell_length_c     7.56470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       665.78551
_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 0.17456 0.67456 0.50000 1.00000
  K2 K 0.67456 0.82544 0.50000 1.00000
  K3 K 0.82544 0.32544 0.50000 1.00000
  K4 K 0.32544 0.17456 0.50000 1.00000
  Rb1 Rb 0.33671 0.83671 0.00000 1.00000
  Rb2 Rb 0.83671 0.66329 0.00000 1.00000
  Rb3 Rb 0.66329 0.16329 0.00000 1.00000
  Rb4 Rb 0.16329 0.33671 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
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