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KNa2SbBr6

Alexandria ALEX

Alex-ID: agm004955871 · Space group: R3 (#146)

Basic Information

Formula
KNa2SbBr6
Alex-ID
agm004955871
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
348.69
ų
Cell a
7.6387
Å
Cell b
7.6389
Å
Cell c
8.1887
Å
α angle
62.20
°
β angle
62.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2SbBr6
K
1.00 · 10.0%
Na
2.00 · 20.0%
Sb
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.2145
eV/atom
Corrected total energy
-30.0449
eV
Raw total energy
-30.0449
eV

Electronic Structure

Indirect band gap
3.1916
eV
Direct band gap
3.2213
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Na3SbBr6 K3Sb2Br9 NaBr

Computed at

2022-07-27 04:53:13.987955

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: agm004955871).

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 agm004955871
data_agm004955871
_cell_length_a     7.63871
_cell_length_b     7.63890
_cell_length_c     8.18870
_cell_angle_alpha  62.20339
_cell_angle_beta   62.20589
_cell_angle_gamma  59.99667
_cell_volume       348.68610
_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 0.80863 0.80864 0.57399 1.00000
  Na1 Na 0.52254 0.52249 0.43269 1.00000
  Na2 Na 0.00358 0.00360 0.98923 1.00000
  Sb1 Sb 0.32705 0.32707 0.01878 1.00000
  Br1 Br 0.58480 0.24075 0.23741 1.00000
  Br2 Br 0.24070 0.93715 0.23738 1.00000
  Br3 Br 0.93709 0.58487 0.23736 1.00000
  Br4 Br 0.37080 0.71627 0.76277 1.00000
  Br5 Br 0.71627 0.15000 0.76286 1.00000
  Br6 Br 0.15014 0.37078 0.76273 1.00000
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