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KRb2(InSb)2

Alexandria ALEX

Alex-ID: agm017644641 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KRb2(InSb)2
Alex-ID
agm017644641
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.51
ų
Cell a
7.5374
Å
Cell b
7.5374
Å
Cell c
10.3106
Å
α angle
78.13
°
β angle
101.87
°
γ angle
144.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2(InSb)2
K
1.00 · 14.3%
Rb
2.00 · 28.6%
In
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.3096
eV/atom
Corrected total energy
-18.9887
eV
Raw total energy
-18.9887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

KIn4 RbInSb KRb2InSb2

Computed at

2025-06-17 10:11:58

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: agm017644641).

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 agm017644641
data_agm017644641
_cell_length_a     7.53738
_cell_length_b     7.53738
_cell_length_c     10.31061
_cell_angle_alpha  78.13128
_cell_angle_beta   101.86872
_cell_angle_gamma  144.08042
_cell_volume       335.51225
_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 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.31017 0.68983 0.33605 1.00000
  Rb2 Rb 0.68983 0.31017 0.66395 1.00000
  In1 In 0.97428 0.02572 0.62601 1.00000
  In2 In 0.02572 0.97428 0.37399 1.00000
  Sb1 Sb 0.59862 0.40138 0.26676 1.00000
  Sb2 Sb 0.40138 0.59862 0.73324 1.00000
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