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K3Rb5

Alexandria ALEX

Alex-ID: agm010075217 · Space group: P-62m (#189)

Basic Information

Formula
K3Rb5
Alex-ID
agm010075217
Elements
2
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
681.20
ų
Cell a
12.6862
Å
Cell b
12.6862
Å
Cell c
4.8875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb5
K
3.00 · 37.5%
Rb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-7.9850
eV
Raw total energy
-7.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.3465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1481_spg65

Decomposition

Rb K

Computed at

2024-04-22 13:14:00.602534

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: agm010075217).

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 agm010075217
data_agm010075217
_cell_length_a     12.68617
_cell_length_b     12.68617
_cell_length_c     4.88749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       681.20404
_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 0.38796 0.38796 0.50000 1.00000
  K2 K 0.61204 0.00000 0.50000 1.00000
  K3 K 0.00000 0.61204 0.50000 1.00000
  Rb1 Rb 0.66667 0.33333 0.00000 1.00000
  Rb2 Rb 0.33333 0.66667 0.00000 1.00000
  Rb3 Rb 0.76304 0.76304 0.00000 1.00000
  Rb4 Rb 0.23696 0.00000 0.00000 1.00000
  Rb5 Rb 0.00000 0.23696 0.00000 1.00000
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