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K11Rb

Alexandria ALEX

Alex-ID: agm065224769 · Space group: Immm (#71)

Basic Information

Formula
K11Rb
Alex-ID
agm065224769
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
878.41
ų
Cell a
12.9663
Å
Cell b
12.9663
Å
Cell c
12.9663
Å
α angle
146.26
°
β angle
132.95
°
γ angle
59.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K11Rb
K
11.00 · 91.7%
Rb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
0.0063
eV/atom
Corrected total energy
-13.0163
eV
Raw total energy
-13.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
9.6446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_33_spg5

Decomposition

Rb K

Computed at

2024-11-07 20:47:54.384483

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: agm065224769).

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 agm065224769
data_agm065224769
_cell_length_a     12.96629
_cell_length_b     12.96629
_cell_length_c     12.96629
_cell_angle_alpha  146.26380
_cell_angle_beta   132.94924
_cell_angle_gamma  59.13924
_cell_volume       878.41256
_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 0.08509 0.83101 0.25407 1.00000
  K2 K 0.57694 0.83101 0.74593 1.00000
  K3 K 0.25916 0.50000 0.75916 1.00000
  K4 K 0.74084 0.50000 0.24084 1.00000
  K5 K 0.42306 0.16899 0.25407 1.00000
  K6 K 0.91491 0.16899 0.74593 1.00000
  K7 K 0.16434 0.66434 0.50000 1.00000
  K8 K 0.33250 0.33250 0.00000 1.00000
  K9 K 0.50000 0.00000 0.50000 1.00000
  K10 K 0.66750 0.66750 0.00000 1.00000
  K11 K 0.83566 0.33566 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
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