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K3Rb17

Alexandria ALEX

Alex-ID: agm081561908 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K3Rb17
Alex-ID
agm081561908
Elements
2
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,757.14
ų
Cell a
14.8624
Å
Cell b
14.8624
Å
Cell c
20.0313
Å
α angle
41.70
°
β angle
138.30
°
γ angle
138.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb17
K
3.00 · 15.0%
Rb
17.00 · 85.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-19.6521
eV
Raw total energy
-19.6521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.8183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B17_7_spg12

Decomposition

Rb K

Computed at

2025-02-27 10:06:11

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: agm081561908).

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 agm081561908
data_agm081561908
_cell_length_a     14.86242
_cell_length_b     14.86242
_cell_length_c     20.03133
_cell_angle_alpha  41.70488
_cell_angle_beta   138.29512
_cell_angle_gamma  138.83785
_cell_volume       1757.14468
_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 0.74717 0.74871 0.49997 1.00000
  K2 K 0.25129 0.25283 0.49997 1.00000
  K3 K 0.99918 0.00082 0.99995 1.00000
  Rb1 Rb 0.14389 0.34910 0.70101 1.00000
  Rb2 Rb 0.85439 0.65229 0.29886 1.00000
  Rb3 Rb 0.44072 0.05089 0.09453 1.00000
  Rb4 Rb 0.55758 0.95069 0.90531 1.00000
  Rb5 Rb 0.34771 0.14561 0.29886 1.00000
  Rb6 Rb 0.65090 0.85611 0.70101 1.00000
  Rb7 Rb 0.04931 0.44242 0.90531 1.00000
  Rb8 Rb 0.94911 0.55928 0.09453 1.00000
  Rb9 Rb 0.80498 0.19502 0.40097 1.00000
  Rb10 Rb 0.19344 0.80656 0.59880 1.00000
  Rb11 Rb 0.40184 0.59816 0.20695 1.00000
  Rb12 Rb 0.59656 0.40344 0.79295 1.00000
  Rb13 Rb 0.69389 0.30611 0.59762 1.00000
  Rb14 Rb 0.30452 0.69548 0.40228 1.00000
  Rb15 Rb 0.09829 0.90171 0.79131 1.00000
  Rb16 Rb 0.90014 0.09986 0.20859 1.00000
  Rb17 Rb 0.49917 0.50083 0.99983 1.00000
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