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KNa2BiBr6

Alexandria ALEX

Alex-ID: agm063484879 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KNa2BiBr6
Alex-ID
agm063484879
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
382.32
ų
Cell a
9.0413
Å
Cell b
9.0413
Å
Cell c
9.0413
Å
α angle
48.67
°
β angle
48.67
°
γ angle
48.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2BiBr6
K
1.00 · 10.0%
Na
2.00 · 20.0%
Bi
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2860
eV/atom
Corrected total energy
-30.5185
eV
Raw total energy
-30.5185
eV

Electronic Structure

Indirect band gap
3.5947
eV
Direct band gap
3.6468
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

KNa2BiBr6

Computed at

2024-12-11 02:10:44

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: agm063484879).

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 agm063484879
data_agm063484879
_cell_length_a     9.04125
_cell_length_b     9.04125
_cell_length_c     9.04125
_cell_angle_alpha  48.66641
_cell_angle_beta   48.66641
_cell_angle_gamma  48.66641
_cell_volume       382.31969
_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
  Na1 Na 0.17495 0.17495 0.17495 1.00000
  Na2 Na 0.82505 0.82505 0.82505 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.23974 0.88276 0.58249 1.00000
  Br2 Br 0.58249 0.23974 0.88276 1.00000
  Br3 Br 0.88276 0.58249 0.23974 1.00000
  Br4 Br 0.41751 0.76026 0.11724 1.00000
  Br5 Br 0.11724 0.41751 0.76026 1.00000
  Br6 Br 0.76026 0.11724 0.41751 1.00000
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