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KLi2SbBr6

Alexandria ALEX

Alex-ID: agm004955693 · Space group: R-3 (#148)

Basic Information

Formula
KLi2SbBr6
Alex-ID
agm004955693
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
338.62
ų
Cell a
6.9957
Å
Cell b
6.9958
Å
Cell c
8.9529
Å
α angle
66.99
°
β angle
66.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2SbBr6
K
1.00 · 10.0%
Li
2.00 · 20.0%
Sb
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.2123
eV/atom
Corrected total energy
-31.2125
eV
Raw total energy
-31.2125
eV

Electronic Structure

Indirect band gap
2.9300
eV
Direct band gap
3.0076
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1499_spg148

Decomposition

K3Sb2Br9 LiBr SbBr3

Computed at

2022-07-25 09:41:57.232198

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: agm004955693).

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 agm004955693
data_agm004955693
_cell_length_a     6.99573
_cell_length_b     6.99579
_cell_length_c     8.95295
_cell_angle_alpha  66.99078
_cell_angle_beta   66.99441
_cell_angle_gamma  59.99984
_cell_volume       338.61685
_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 0.81608 0.81610 0.55151 1.00000
  Li1 Li 0.64581 0.64582 0.06261 1.00000
  Li2 Li 0.98655 0.98660 0.04043 1.00000
  Sb1 Sb 0.31617 0.31614 0.05154 1.00000
  Br1 Br 0.58936 0.25179 0.24649 1.00000
  Br2 Br 0.25183 0.91224 0.24650 1.00000
  Br3 Br 0.91223 0.58932 0.24651 1.00000
  Br4 Br 0.38047 0.72007 0.85655 1.00000
  Br5 Br 0.72007 0.04299 0.85653 1.00000
  Br6 Br 0.04301 0.38051 0.85652 1.00000
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