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KSbBrF3

Alexandria ALEX

Alex-ID: agm002147677 · Space group: P-1 (#2)

Basic Information

Formula
KSbBrF3
Alex-ID
agm002147677
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
266.04
ų
Cell a
4.4598
Å
Cell b
7.5412
Å
Cell c
8.9453
Å
α angle
109.10
°
β angle
99.00
°
γ angle
104.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbBrF3
Sb
2.00 · 16.7%
K
2.00 · 16.7%
Br
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4281
eV/atom
Corrected total energy
-51.4556
eV
Raw total energy
-51.4556
eV

Electronic Structure

Indirect band gap
3.7255
eV
Direct band gap
3.8669
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_23_spg2

Decomposition

KSbBrF3

Computed at

2018-06-12 14:56:06

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: agm002147677).

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 agm002147677
data_agm002147677
_cell_length_a     4.45985
_cell_length_b     7.54123
_cell_length_c     8.94532
_cell_angle_alpha  109.09584
_cell_angle_beta   98.99699
_cell_angle_gamma  104.32656
_cell_volume       266.04356
_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
  Sb1 Sb 0.31696 0.16760 0.20833 1.00000
  Sb2 Sb 0.68304 0.83240 0.79167 1.00000
  K1 K 0.97370 0.30050 0.63603 1.00000
  K2 K 0.02630 0.69950 0.36397 1.00000
  Br1 Br 0.43940 0.77376 0.07975 1.00000
  Br2 Br 0.56060 0.22624 0.92025 1.00000
  F1 F 0.59573 0.53923 0.68550 1.00000
  F2 F 0.70444 0.88198 0.58399 1.00000
  F3 F 0.29556 0.11802 0.41601 1.00000
  F4 F 0.40427 0.46077 0.31450 1.00000
  F5 F 0.21114 0.74886 0.69559 1.00000
  F6 F 0.78886 0.25114 0.30441 1.00000
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