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KSBr

Alexandria ALEX

Alex-ID: agm005692765 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KSBr
Alex-ID
agm005692765
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.74
ų
Cell a
4.6674
Å
Cell b
4.6674
Å
Cell c
11.4903
Å
α angle
85.47
°
β angle
85.47
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSBr
K
2.00 · 33.3%
S
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1841
eV/atom
Formation energy
-1.1771
eV/atom
Corrected total energy
-20.8674
eV
Raw total energy
-19.5405
eV

Electronic Structure

Indirect band gap
0.9279
eV
Direct band gap
1.0132
eV
DOS at Fermi level
-0.0548
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC_10945_spg2

Decomposition

KS6Br KBr

Computed at

2023-06-18 12:46:09.772959

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: agm005692765).

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 agm005692765
data_agm005692765
_cell_length_a     4.66737
_cell_length_b     4.66737
_cell_length_c     11.49034
_cell_angle_alpha  85.46711
_cell_angle_beta   85.46711
_cell_angle_gamma  89.94844
_cell_volume       248.74252
_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 0.77633 0.77633 0.85649 1.00000
  K2 K 0.22367 0.22367 0.14351 1.00000
  S1 S 0.08774 0.08774 0.56060 1.00000
  S2 S 0.91226 0.91226 0.43940 1.00000
  Br1 Br 0.27847 0.27847 0.85172 1.00000
  Br2 Br 0.72153 0.72153 0.14828 1.00000
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