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KSbBr4

Alexandria ALEX

Alex-ID: agm005756732 · Space group: C2/c (#15)

Basic Information

Formula
KSbBr4
Alex-ID
agm005756732
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
530.80
ų
Cell a
7.3719
Å
Cell b
8.5388
Å
Cell c
10.9056
Å
α angle
119.41
°
β angle
116.95
°
γ angle
72.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbBr4
K
2.00 · 16.7%
Sb
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.0051
eV/atom
Corrected total energy
-35.8931
eV
Raw total energy
-35.8931
eV

Electronic Structure

Indirect band gap
2.9523
eV
Direct band gap
2.9540
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1331_spg15

Decomposition

K3Sb2Br9 SbBr3

Computed at

2023-08-05 02:06:50.253159

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: agm005756732).

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 agm005756732
data_agm005756732
_cell_length_a     7.37185
_cell_length_b     8.53883
_cell_length_c     10.90556
_cell_angle_alpha  119.40539
_cell_angle_beta   116.95135
_cell_angle_gamma  72.88064
_cell_volume       530.79507
_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 0.42264 0.67263 0.34527 1.00000
  K2 K 0.57736 0.32737 0.65473 1.00000
  Sb1 Sb 0.31600 0.06600 0.13200 1.00000
  Sb2 Sb 0.68400 0.93400 0.86800 1.00000
  Br1 Br 0.93594 0.14198 0.88132 1.00000
  Br2 Br 0.79237 0.63049 0.65776 1.00000
  Br3 Br 0.44538 0.73935 0.88132 1.00000
  Br4 Br 0.36539 0.02727 0.65776 1.00000
  Br5 Br 0.63461 0.97273 0.34224 1.00000
  Br6 Br 0.55462 0.26065 0.11868 1.00000
  Br7 Br 0.20763 0.36951 0.34224 1.00000
  Br8 Br 0.06406 0.85802 0.11868 1.00000
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