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KNa4Br5

Alexandria ALEX

Alex-ID: agm064833461 · Space group: R-3m (#166)

Basic Information

Formula
KNa4Br5
Alex-ID
agm064833461
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
293.62
ų
Cell a
18.1576
Å
Cell b
18.1576
Å
Cell c
18.1576
Å
α angle
13.73
°
β angle
13.73
°
γ angle
13.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa4Br5
K
1.00 · 10.0%
Na
4.00 · 40.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.5899
eV/atom
Corrected total energy
-30.6420
eV
Raw total energy
-30.6420
eV

Electronic Structure

Indirect band gap
4.0864
eV
Direct band gap
4.0864
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_493_spg166

Decomposition

NaBr KBr

Computed at

2025-02-27 12:07:36

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: agm064833461).

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 agm064833461
data_agm064833461
_cell_length_a     18.15760
_cell_length_b     18.15760
_cell_length_c     18.15760
_cell_angle_alpha  13.73376
_cell_angle_beta   13.73376
_cell_angle_gamma  13.73376
_cell_volume       293.61672
_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 0.59608 0.59608 0.59608 1.00000
  Na2 Na 0.19840 0.19840 0.19840 1.00000
  Na3 Na 0.80160 0.80160 0.80160 1.00000
  Na4 Na 0.40392 0.40392 0.40392 1.00000
  Br1 Br 0.70572 0.70572 0.70572 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
  Br3 Br 0.10289 0.10289 0.10289 1.00000
  Br4 Br 0.29428 0.29428 0.29428 1.00000
  Br5 Br 0.89711 0.89711 0.89711 1.00000
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