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K3B12H12Br

Alexandria ALEX

Alex-ID: agm005253408 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K3B12H12Br
Alex-ID
agm005253408
Elements
4
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.91
ų
Cell a
8.7453
Å
Cell b
8.7453
Å
Cell c
9.7299
Å
α angle
66.02
°
β angle
66.02
°
γ angle
114.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3B12H12Br
K
3.00 · 10.7%
B
12.00 · 42.9%
H
12.00 · 42.9%
Br
1.00 · 3.6%

Energy & Stability

Energy above hull
0.7558
eV/atom
Formation energy
0.2184
eV/atom
Corrected total energy
-117.8693
eV
Raw total energy
-117.8693
eV

Electronic Structure

Indirect band gap
0.2677
eV
Direct band gap
0.2677
eV
DOS at Fermi level
0.8595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12D12_3_spg12

Decomposition

K(BH)6 KBr

Computed at

2023-05-11 09:12:52.760391

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: agm005253408).

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 agm005253408
data_agm005253408
_cell_length_a     8.74534
_cell_length_b     8.74534
_cell_length_c     9.72990
_cell_angle_alpha  66.02198
_cell_angle_beta   66.02198
_cell_angle_gamma  114.67888
_cell_volume       444.91087
_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 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  B1 B 0.25538 0.25538 0.37060 1.00000
  B2 B 0.01135 0.89300 0.39620 1.00000
  B3 B 0.89300 0.01135 0.39620 1.00000
  B4 B 0.74462 0.74462 0.62940 1.00000
  B5 B 0.98865 0.10700 0.60380 1.00000
  B6 B 0.10700 0.98865 0.60380 1.00000
  B7 B 0.04392 0.23953 0.37650 1.00000
  B8 B 0.23953 0.04392 0.37650 1.00000
  B9 B 0.77653 0.77653 0.77956 1.00000
  B10 B 0.95608 0.76047 0.62350 1.00000
  B11 B 0.76047 0.95608 0.62350 1.00000
  B12 B 0.22347 0.22347 0.22044 1.00000
  H1 H 0.03837 0.03837 0.72896 1.00000
  H2 H 0.92644 0.56474 0.17336 1.00000
  H3 H 0.56474 0.92644 0.17336 1.00000
  H4 H 0.96163 0.96163 0.27104 1.00000
  H5 H 0.07356 0.43526 0.82664 1.00000
  H6 H 0.43526 0.07356 0.82664 1.00000
  H7 H 0.95328 0.49268 0.20869 1.00000
  H8 H 0.49268 0.95328 0.20869 1.00000
  H9 H 0.33448 0.33448 0.03983 1.00000
  H10 H 0.04672 0.50732 0.79131 1.00000
  H11 H 0.50732 0.04672 0.79131 1.00000
  H12 H 0.66552 0.66552 0.96017 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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