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K7Rb3In2

Alexandria ALEX

Alex-ID: agm024841964 · Space group: C2/m (#12)

Basic Information

Formula
K7Rb3In2
Alex-ID
agm024841964
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
792.75
ų
Cell a
8.3816
Å
Cell b
8.3816
Å
Cell c
13.5543
Å
α angle
74.50
°
β angle
105.50
°
γ angle
118.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Rb3In2
K
7.00 · 58.3%
Rb
3.00 · 25.0%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
0.0539
eV/atom
Corrected total energy
-15.5110
eV
Raw total energy
-15.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
10.5915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

K8In11 K Rb

Computed at

2025-05-16 20:45:18

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: agm024841964).

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 agm024841964
data_agm024841964
_cell_length_a     8.38160
_cell_length_b     8.38160
_cell_length_c     13.55433
_cell_angle_alpha  74.50393
_cell_angle_beta   105.49607
_cell_angle_gamma  118.86467
_cell_volume       792.74641
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.57351 0.93726 0.72479 1.00000
  K3 K 0.55125 0.44875 0.66898 1.00000
  K4 K 0.06274 0.42649 0.72479 1.00000
  K5 K 0.42649 0.06274 0.27521 1.00000
  K6 K 0.93726 0.57351 0.27521 1.00000
  K7 K 0.44875 0.55125 0.33102 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.14235 0.85765 0.93014 1.00000
  Rb3 Rb 0.85765 0.14235 0.06986 1.00000
  In1 In 0.29057 0.70943 0.50365 1.00000
  In2 In 0.70943 0.29057 0.49635 1.00000
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