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K(AlBr4)2

Alexandria ALEX

Alex-ID: agm046586752 · Space group: C2 (#5)

Basic Information

Formula
K(AlBr4)2
Alex-ID
agm046586752
Elements
3
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
489.33
ų
Cell a
8.5332
Å
Cell b
8.5332
Å
Cell c
6.9610
Å
α angle
79.39
°
β angle
100.61
°
γ angle
94.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AlBr4)2
K
1.00 · 9.1%
Al
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-1.1026
eV/atom
Corrected total energy
-34.1053
eV
Raw total energy
-34.1053
eV

Electronic Structure

Indirect band gap
0.4821
eV
Direct band gap
0.5009
eV
DOS at Fermi level
-0.4670
Total magnetisation
0.9254
μB

Additional Information

Prototype ID

AB2C8_218_spg12

Decomposition

KAlBr4 AlBr3 Br

Computed at

2024-12-24 03:27:31

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: agm046586752).

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 agm046586752
data_agm046586752
_cell_length_a     8.53322
_cell_length_b     8.53322
_cell_length_c     6.96100
_cell_angle_alpha  79.39127
_cell_angle_beta   100.60873
_cell_angle_gamma  94.06229
_cell_volume       489.33352
_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 0.17608 0.17608 0.00000 1.00000
  Al1 Al 0.20511 0.77345 0.56936 1.00000
  Al2 Al 0.77345 0.20511 0.43064 1.00000
  Br1 Br 0.72828 0.94174 0.35169 1.00000
  Br2 Br 0.94174 0.72828 0.64831 1.00000
  Br3 Br 0.19307 0.79038 0.23296 1.00000
  Br4 Br 0.79038 0.19307 0.76704 1.00000
  Br5 Br 0.00105 0.32361 0.32479 1.00000
  Br6 Br 0.32361 0.00105 0.67521 1.00000
  Br7 Br 0.32052 0.54491 0.75834 1.00000
  Br8 Br 0.54491 0.32052 0.24166 1.00000
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