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K2Rb

Alexandria ALEX

Alex-ID: agm017014077 · Space group: Cmcm (#63)

Basic Information

Formula
K2Rb
Alex-ID
agm017014077
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
934.69
ų
Cell a
7.5774
Å
Cell b
11.7701
Å
Cell c
11.7414
Å
α angle
80.20
°
β angle
71.48
°
γ angle
70.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb
K
8.00 · 66.7%
Rb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
0.0094
eV/atom
Corrected total energy
-12.5750
eV
Raw total energy
-12.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.7031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_669_spg194

Decomposition

Rb K

Computed at

2025-01-21 00:59:57

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: agm017014077).

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 agm017014077
data_agm017014077
_cell_length_a     7.57740
_cell_length_b     11.77006
_cell_length_c     11.74135
_cell_angle_alpha  80.19646
_cell_angle_beta   71.47875
_cell_angle_gamma  70.71074
_cell_volume       934.69107
_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 0.91514 0.70180 0.45373 1.00000
  K2 K 0.08486 0.29820 0.54627 1.00000
  K3 K 0.08309 0.79764 0.04922 1.00000
  K4 K 0.91691 0.20236 0.95078 1.00000
  K5 K 0.42957 0.95163 0.20266 1.00000
  K6 K 0.57043 0.04837 0.79734 1.00000
  K7 K 0.57037 0.54753 0.29820 1.00000
  K8 K 0.42963 0.45247 0.70180 1.00000
  Rb1 Rb 0.24334 0.87556 0.62610 1.00000
  Rb2 Rb 0.75666 0.12444 0.37390 1.00000
  Rb3 Rb 0.75462 0.62563 0.87600 1.00000
  Rb4 Rb 0.24538 0.37437 0.12400 1.00000
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