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K6ZnBr8

Alexandria ALEX

Alex-ID: agm005995833 · Space group: R-3 (#148)

Basic Information

Formula
K6ZnBr8
Alex-ID
agm005995833
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
522.30
ų
Cell a
8.4861
Å
Cell b
8.4861
Å
Cell c
8.4861
Å
α angle
70.06
°
β angle
70.06
°
γ angle
70.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6ZnBr8
K
6.00 · 40.0%
Zn
1.00 · 6.7%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-1.5087
eV/atom
Corrected total energy
-43.9054
eV
Raw total energy
-43.9054
eV

Electronic Structure

Indirect band gap
3.2502
eV
Direct band gap
3.2945
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

K2ZnBr4 KBr

Computed at

2023-08-31 05:09:23.123102

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: agm005995833).

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 agm005995833
data_agm005995833
_cell_length_a     8.48609
_cell_length_b     8.48609
_cell_length_c     8.48609
_cell_angle_alpha  70.06240
_cell_angle_beta   70.06240
_cell_angle_gamma  70.06241
_cell_volume       522.30372
_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 0.05685 0.47894 0.70261 1.00000
  K2 K 0.29739 0.94315 0.52106 1.00000
  K3 K 0.52106 0.29739 0.94315 1.00000
  K4 K 0.47894 0.70261 0.05685 1.00000
  K5 K 0.70261 0.05685 0.47894 1.00000
  K6 K 0.94315 0.52106 0.29739 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.15075 0.69733 0.90595 1.00000
  Br2 Br 0.09405 0.84925 0.30267 1.00000
  Br3 Br 0.30267 0.09405 0.84925 1.00000
  Br4 Br 0.65557 0.65557 0.65557 1.00000
  Br5 Br 0.34443 0.34443 0.34443 1.00000
  Br6 Br 0.69733 0.90595 0.15075 1.00000
  Br7 Br 0.90595 0.15075 0.69733 1.00000
  Br8 Br 0.84925 0.30267 0.09405 1.00000
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