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K5Rb7

Alexandria ALEX

Alex-ID: agm029323709 · Space group: C2/m (#12)

Basic Information

Formula
K5Rb7
Alex-ID
agm029323709
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
990.89
ų
Cell a
8.8853
Å
Cell b
8.8853
Å
Cell c
15.7785
Å
α angle
90.06
°
β angle
89.94
°
γ angle
127.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rb7
K
5.00 · 41.7%
Rb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-12.1704
eV
Raw total energy
-12.1704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.0573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_469_spg2

Decomposition

Rb K

Computed at

2025-01-15 00:42:31

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: agm029323709).

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 agm029323709
data_agm029323709
_cell_length_a     8.88525
_cell_length_b     8.88525
_cell_length_c     15.77851
_cell_angle_alpha  90.06164
_cell_angle_beta   89.93836
_cell_angle_gamma  127.30101
_cell_volume       990.88924
_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 0.67501 0.32499 0.49448 1.00000
  K2 K 0.83504 0.16496 0.24771 1.00000
  K3 K 0.16496 0.83504 0.75229 1.00000
  K4 K 0.32499 0.67501 0.50552 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.66375 0.33625 0.00366 1.00000
  Rb3 Rb 0.50439 0.49561 0.74043 1.00000
  Rb4 Rb 0.49561 0.50439 0.25957 1.00000
  Rb5 Rb 0.33625 0.66375 0.99634 1.00000
  Rb6 Rb 0.16871 0.83129 0.24960 1.00000
  Rb7 Rb 0.83129 0.16871 0.75040 1.00000
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