Navigation

HEAS Data Platform · Materials Science Database

K12Rb7

Alexandria ALEX

Alex-ID: agm066544962 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K12Rb7
Alex-ID
agm066544962
Elements
2
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,549.84
ų
Cell a
11.8409
Å
Cell b
11.8409
Å
Cell c
11.8570
Å
α angle
78.69
°
β angle
101.31
°
γ angle
78.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Rb7
K
12.00 · 63.2%
Rb
7.00 · 36.8%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-19.4782
eV
Raw total energy
-19.4782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B12_1_spg148

Decomposition

Rb K

Computed at

2025-02-07 07:29:41

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: agm066544962).

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 agm066544962
data_agm066544962
_cell_length_a     11.84090
_cell_length_b     11.84090
_cell_length_c     11.85705
_cell_angle_alpha  78.69419
_cell_angle_beta   101.30581
_cell_angle_gamma  78.63097
_cell_volume       1549.83766
_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 0.59736 0.40264 0.67824 1.00000
  K2 K 0.59700 0.82112 0.09724 1.00000
  K3 K 0.17888 0.40300 0.09724 1.00000
  K4 K 0.40264 0.59736 0.32176 1.00000
  K5 K 0.40300 0.17888 0.90276 1.00000
  K6 K 0.82112 0.59700 0.90276 1.00000
  K7 K 0.73832 0.73832 0.50000 1.00000
  K8 K 0.99952 0.73898 0.23821 1.00000
  K9 K 0.73898 0.99952 0.76179 1.00000
  K10 K 0.26168 0.26168 0.50000 1.00000
  K11 K 0.00048 0.26102 0.76179 1.00000
  K12 K 0.26102 0.00048 0.23821 1.00000
  Rb1 Rb 0.42522 0.83756 0.66254 1.00000
  Rb2 Rb 0.83692 0.16308 0.07465 1.00000
  Rb3 Rb 0.83756 0.42522 0.33746 1.00000
  Rb4 Rb 0.57478 0.16244 0.33746 1.00000
  Rb5 Rb 0.16308 0.83692 0.92535 1.00000
  Rb6 Rb 0.16244 0.57478 0.66254 1.00000
  Rb7 Rb 0.00000 0.00000 0.50000 1.00000
Get direct link