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K3Rb5

Alexandria ALEX

Alex-ID: agm007885885 · Space group: I4/mcm (#140)

Basic Information

Formula
K3Rb5
Alex-ID
agm007885885
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
1,355.69
ų
Cell a
13.2362
Å
Cell b
13.2362
Å
Cell c
13.2362
Å
α angle
96.15
°
β angle
96.15
°
γ angle
141.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb5
K
6.00 · 37.5%
Rb
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-15.9557
eV
Raw total energy
-15.9557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_381_spg8

Decomposition

Rb K

Computed at

2024-05-08 09:19:15.287560

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: agm007885885).

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 agm007885885
data_agm007885885
_cell_length_a     13.23621
_cell_length_b     13.23621
_cell_length_c     13.23621
_cell_angle_alpha  96.15351
_cell_angle_beta   96.15351
_cell_angle_gamma  141.77756
_cell_volume       1355.69132
_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 0.75000 0.75000 0.00000 1.00000
  K2 K 0.25000 0.25000 0.00000 1.00000
  K3 K 0.32556 0.17444 0.50000 1.00000
  K4 K 0.67444 0.82556 0.50000 1.00000
  K5 K 0.17444 0.67444 0.84887 1.00000
  K6 K 0.82556 0.32556 0.15113 1.00000
  Rb1 Rb 0.25000 0.75000 0.50000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Rb3 Rb 0.77105 0.07278 0.84383 1.00000
  Rb4 Rb 0.22895 0.92722 0.15617 1.00000
  Rb5 Rb 0.72895 0.57278 0.30173 1.00000
  Rb6 Rb 0.27105 0.42722 0.69827 1.00000
  Rb7 Rb 0.57278 0.27105 0.84383 1.00000
  Rb8 Rb 0.42722 0.72895 0.15617 1.00000
  Rb9 Rb 0.07278 0.22895 0.30173 1.00000
  Rb10 Rb 0.92722 0.77105 0.69827 1.00000
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