Navigation

HEAS Data Platform · Materials Science Database

KSn2SbBr8

Alexandria ALEX

Alex-ID: agm013467720 · Space group: P-1 (#2)

Basic Information

Formula
KSn2SbBr8
Alex-ID
agm013467720
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
472.83
ų
Cell a
7.1794
Å
Cell b
7.5790
Å
Cell c
8.7383
Å
α angle
89.81
°
β angle
95.77
°
γ angle
91.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSn2SbBr8
K
1.00 · 8.3%
Sn
2.00 · 16.7%
Sb
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.8811
eV/atom
Corrected total energy
-37.1859
eV
Raw total energy
-37.1859
eV

Electronic Structure

Indirect band gap
2.3423
eV
Direct band gap
2.5088
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

K3Sb2Br9 SnBr2 SbBr3

Computed at

2024-12-28 02:41:06

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: agm013467720).

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 agm013467720
data_agm013467720
_cell_length_a     7.17939
_cell_length_b     7.57902
_cell_length_c     8.73833
_cell_angle_alpha  89.81059
_cell_angle_beta   95.76923
_cell_angle_gamma  91.81312
_cell_volume       472.83140
_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
  Sn1 Sn 0.00541 0.48228 0.74747 1.00000
  Sn2 Sn 0.99459 0.51772 0.25253 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.80807 0.86821 0.24774 1.00000
  Br2 Br 0.75644 0.28890 0.95227 1.00000
  Br3 Br 0.24229 0.20881 0.21095 1.00000
  Br4 Br 0.19193 0.13179 0.75226 1.00000
  Br5 Br 0.24356 0.71110 0.04773 1.00000
  Br6 Br 0.75771 0.79119 0.78905 1.00000
  Br7 Br 0.24610 0.61717 0.50182 1.00000
  Br8 Br 0.75390 0.38283 0.49818 1.00000
Get direct link