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K6Rb

Alexandria ALEX

Alex-ID: agm012828632 · Space group: R-3 (#148)

Basic Information

Formula
K6Rb
Alex-ID
agm012828632
Elements
2
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,042.79
ų
Cell a
10.4926
Å
Cell b
10.5789
Å
Cell c
10.5803
Å
α angle
72.64
°
β angle
72.94
°
γ angle
72.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Rb
K
12.00 · 85.7%
Rb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-15.0886
eV
Raw total energy
-15.0886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.9039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_104_spg166

Decomposition

Rb K

Computed at

2024-12-08 14:00:53

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: agm012828632).

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 agm012828632
data_agm012828632
_cell_length_a     10.49257
_cell_length_b     10.57887
_cell_length_c     10.58028
_cell_angle_alpha  72.63614
_cell_angle_beta   72.93508
_cell_angle_gamma  72.69258
_cell_volume       1042.79280
_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 0.11148 0.96297 0.68074 1.00000
  K2 K 0.96266 0.68239 0.11019 1.00000
  K3 K 0.68144 0.11016 0.96245 1.00000
  K4 K 0.31856 0.88984 0.03755 1.00000
  K5 K 0.03734 0.31761 0.88981 1.00000
  K6 K 0.88852 0.03703 0.31926 1.00000
  K7 K 0.46323 0.18227 0.61012 1.00000
  K8 K 0.61178 0.46375 0.18017 1.00000
  K9 K 0.18108 0.61050 0.46280 1.00000
  K10 K 0.81892 0.38950 0.53720 1.00000
  K11 K 0.38822 0.53625 0.81983 1.00000
  K12 K 0.53677 0.81773 0.38988 1.00000
  Rb1 Rb 0.74952 0.74976 0.74961 1.00000
  Rb2 Rb 0.25048 0.25024 0.25039 1.00000
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