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K5Rb4

Alexandria ALEX

Alex-ID: agm057322009 · Space group: I4/m (#87)

Basic Information

Formula
K5Rb4
Alex-ID
agm057322009
Elements
2
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
719.15
ų
Cell a
11.8457
Å
Cell b
11.8457
Å
Cell c
16.5505
Å
α angle
45.74
°
β angle
134.26
°
γ angle
153.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rb4
K
5.00 · 55.6%
Rb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-9.3325
eV
Raw total energy
-9.3325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Rb K

Computed at

2025-01-04 10:38:05

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: agm057322009).

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 agm057322009
data_agm057322009
_cell_length_a     11.84568
_cell_length_b     11.84568
_cell_length_c     16.55050
_cell_angle_alpha  45.74295
_cell_angle_beta   134.25705
_cell_angle_gamma  153.63544
_cell_volume       719.15361
_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 0.66009 0.33991 0.15772 1.00000
  K2 K 0.33991 0.66009 0.84228 1.00000
  K3 K 0.99751 0.00249 0.83758 1.00000
  K4 K 0.00249 0.99751 0.16242 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.33701 0.66299 0.17177 1.00000
  Rb2 Rb 0.66299 0.33701 0.82823 1.00000
  Rb3 Rb 0.33454 0.66546 0.49741 1.00000
  Rb4 Rb 0.66546 0.33454 0.50259 1.00000
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