Navigation

HEAS Data Platform · Materials Science Database

K7Rb5

Alexandria ALEX

Alex-ID: agm003293246 · Space group: C2/m (#12)

Basic Information

Formula
K7Rb5
Alex-ID
agm003293246
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
949.72
ų
Cell a
7.7227
Å
Cell b
8.8565
Å
Cell c
16.3293
Å
α angle
107.14
°
β angle
90.00
°
γ angle
115.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Rb5
K
7.00 · 58.3%
Rb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-12.4456
eV
Raw total energy
-12.4456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
9.8052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_90_spg12

Decomposition

Rb K

Computed at

2022-01-17 04:54:31.303672

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: agm003293246).

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 agm003293246
data_agm003293246
_cell_length_a     7.72272
_cell_length_b     8.85647
_cell_length_c     16.32931
_cell_angle_alpha  107.13610
_cell_angle_beta   90.00000
_cell_angle_gamma  115.84848
_cell_volume       949.72233
_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 0.42270 0.84540 0.75234 1.00000
  K2 K 0.57730 0.15460 0.24766 1.00000
  K3 K 0.91687 0.83375 0.24539 1.00000
  K4 K 0.08313 0.16625 0.75461 1.00000
  K5 K 0.66802 0.33604 0.00475 1.00000
  K6 K 0.50000 0.00000 0.50000 1.00000
  K7 K 0.33198 0.66396 0.99525 1.00000
  Rb1 Rb 0.16333 0.32665 0.50125 1.00000
  Rb2 Rb 0.83667 0.67335 0.49875 1.00000
  Rb3 Rb 0.25368 0.50736 0.24777 1.00000
  Rb4 Rb 0.74632 0.49264 0.75223 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
Get direct link