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K2RbSn6

Alexandria ALEX

Alex-ID: agm003501966 · Space group: Immm (#71)

Basic Information

Formula
K2RbSn6
Alex-ID
agm003501966
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
353.50
ų
Cell a
4.5666
Å
Cell b
9.0893
Å
Cell c
9.0893
Å
α angle
85.97
°
β angle
75.46
°
γ angle
75.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbSn6
K
2.00 · 22.2%
Rb
1.00 · 11.1%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1540
eV/atom
Formation energy
-0.0804
eV/atom
Corrected total energy
-27.9122
eV
Raw total energy
-27.9122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_301_spg71

Decomposition

RbSn2 K4Sn9 RbSn

Computed at

2022-02-27 20:10:35.972376

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: agm003501966).

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 agm003501966
data_agm003501966
_cell_length_a     4.56661
_cell_length_b     9.08930
_cell_length_c     9.08930
_cell_angle_alpha  85.96688
_cell_angle_beta   75.46473
_cell_angle_gamma  75.46473
_cell_volume       353.49748
_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 0.18152 0.31797 0.31797 1.00000
  K2 K 0.81848 0.68203 0.68203 1.00000
  Rb1 Rb 1.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.32386 0.94801 0.40412 1.00000
  Sn2 Sn 0.67614 0.05200 0.59588 1.00000
  Sn3 Sn 0.67614 0.59588 0.05200 1.00000
  Sn4 Sn 0.50000 0.37807 0.62193 1.00000
  Sn5 Sn 0.50000 0.62193 0.37807 1.00000
  Sn6 Sn 0.32386 0.40412 0.94801 1.00000
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