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K4Rb5In2

Alexandria ALEX

Alex-ID: agm005684338 · Space group: C2/m (#12)

Basic Information

Formula
K4Rb5In2
Alex-ID
agm005684338
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
794.04
ų
Cell a
5.0665
Å
Cell b
10.6329
Å
Cell c
17.6462
Å
α angle
122.06
°
β angle
98.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb5In2
K
4.00 · 36.4%
Rb
5.00 · 45.5%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-14.7128
eV
Raw total energy
-14.7128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_789_spg12

Decomposition

K8In11 K Rb

Computed at

2023-06-22 00:41:40.538026

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: agm005684338).

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 agm005684338
data_agm005684338
_cell_length_a     5.06649
_cell_length_b     10.63293
_cell_length_c     17.64616
_cell_angle_alpha  122.05597
_cell_angle_beta   98.25377
_cell_angle_gamma  89.99999
_cell_volume       794.04298
_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 0.35390 0.64043 0.70780 1.00000
  K2 K 0.94608 0.54559 0.89215 1.00000
  K3 K 0.64610 0.35957 0.29220 1.00000
  K4 K 0.05392 0.45441 0.10785 1.00000
  Rb1 Rb 0.76797 0.22255 0.53595 1.00000
  Rb2 Rb 0.23203 0.77745 0.46405 1.00000
  Rb3 Rb 0.87366 0.02860 0.74731 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.12634 0.97140 0.25269 1.00000
  In1 In 0.23124 0.41662 0.46249 1.00000
  In2 In 0.76876 0.58338 0.53751 1.00000
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