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KZrBr6

Alexandria ALEX

Alex-ID: agm003763243 · Space group: C2/m (#12)

Basic Information

Formula
KZrBr6
Alex-ID
agm003763243
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.19
ų
Cell a
6.6703
Å
Cell b
6.6703
Å
Cell c
6.5719
Å
α angle
82.24
°
β angle
82.24
°
γ angle
96.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrBr6
K
1.00 · 12.5%
Zr
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-1.2076
eV/atom
Corrected total energy
-29.3483
eV
Raw total energy
-29.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4917
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_212_spg12

Decomposition

K2ZrBr6 ZrBr4 Br

Computed at

2022-04-20 03:06:51.727436

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: agm003763243).

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 agm003763243
data_agm003763243
_cell_length_a     6.67031
_cell_length_b     6.67031
_cell_length_c     6.57193
_cell_angle_alpha  82.23946
_cell_angle_beta   82.23946
_cell_angle_gamma  96.91899
_cell_volume       284.19424
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.09544 0.72369 0.28513 1.00000
  Br2 Br 0.72369 0.09544 0.28513 1.00000
  Br3 Br 0.27631 0.90456 0.71487 1.00000
  Br4 Br 0.90456 0.27631 0.71487 1.00000
  Br5 Br 0.28139 0.28139 0.07689 1.00000
  Br6 Br 0.71861 0.71861 0.92311 1.00000
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