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K2RbSe6

Alexandria ALEX

Alex-ID: agm005668265 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2RbSe6
Alex-ID
agm005668265
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.84
ų
Cell a
5.0422
Å
Cell b
10.1748
Å
Cell c
10.1748
Å
α angle
57.47
°
β angle
53.12
°
γ angle
53.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbSe6
K
2.00 · 22.2%
Rb
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.6391
eV/atom
Corrected total energy
-29.8675
eV
Raw total energy
-29.8675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1436_spg71

Decomposition

K2Se3 Rb2Se5 K2Se5

Computed at

2023-07-08 07:14:20.128345

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: agm005668265).

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 agm005668265
data_agm005668265
_cell_length_a     5.04215
_cell_length_b     10.17480
_cell_length_c     10.17480
_cell_angle_alpha  57.46967
_cell_angle_beta   53.11578
_cell_angle_gamma  53.11579
_cell_volume       320.84078
_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 0.12040 0.34560 0.34560 1.00000
  K2 K 0.87947 0.65441 0.65441 1.00000
  Rb1 Rb 0.99994 0.00001 0.00001 1.00000
  Se1 Se 0.31813 0.91684 0.43782 1.00000
  Se2 Se 0.68191 0.08315 0.56218 1.00000
  Se3 Se 0.68191 0.56218 0.08315 1.00000
  Se4 Se 0.50007 0.25343 0.74655 1.00000
  Se5 Se 0.50007 0.74655 0.25343 1.00000
  Se6 Se 0.31813 0.43782 0.91684 1.00000
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