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K2Rb7

Alexandria ALEX

Alex-ID: agm017128908 · Space group: Fmmm (#69)

Basic Information

Formula
K2Rb7
Alex-ID
agm017128908
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
776.89
ų
Cell a
11.1398
Å
Cell b
11.1398
Å
Cell c
11.1189
Å
α angle
84.21
°
β angle
95.79
°
γ angle
36.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb7
K
2.00 · 22.2%
Rb
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-8.9409
eV
Raw total energy
-8.9409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_153_spg69

Decomposition

Rb K

Computed at

2024-12-05 09:16:01

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: agm017128908).

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 agm017128908
data_agm017128908
_cell_length_a     11.13979
_cell_length_b     11.13979
_cell_length_c     11.11887
_cell_angle_alpha  84.20902
_cell_angle_beta   95.79098
_cell_angle_gamma  36.49649
_cell_volume       776.89460
_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 0.66870 0.33130 0.83720 1.00000
  K2 K 0.33130 0.66870 0.16280 1.00000
  Rb1 Rb 0.33076 0.99446 0.83622 1.00000
  Rb2 Rb 0.66924 0.00554 0.16378 1.00000
  Rb3 Rb 0.99446 0.33076 0.16378 1.00000
  Rb4 Rb 0.66474 0.66474 0.50000 1.00000
  Rb5 Rb 0.00554 0.66924 0.83622 1.00000
  Rb6 Rb 0.33526 0.33526 0.50000 1.00000
  Rb7 Rb 0.00000 0.00000 0.50000 1.00000
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