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KSbC6Br5

Alexandria ALEX

Alex-ID: agm005243100 · Space group: P2_12_12 (#18)

Alexandria Database API

Basic Information

Formula
KSbC6Br5
Alex-ID
agm005243100
Elements
4
Sites
26
Space group
P2_12_12 (#18)
Crystal system
orthorhombic
Volume
805.71
ų
Cell a
7.6367
Å
Cell b
7.6241
Å
Cell c
13.8385
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbC6Br5
K
2.00 · 7.7%
Sb
2.00 · 7.7%
C
12.00 · 46.2%
Br
10.00 · 38.5%

Energy & Stability

Energy above hull
0.8777
eV/atom
Formation energy
0.4089
eV/atom
Corrected total energy
-127.2329
eV
Raw total energy
-127.2328
eV

Electronic Structure

Indirect band gap
0.1846
eV
Direct band gap
0.2450
eV
DOS at Fermi level
6.3401
Total magnetisation
2.0126
μB

Additional Information

Prototype ID

ABC5D6_18_spg18

Decomposition

K3Sb2Br9 SbBr3 Br C

Computed at

2023-05-10 17:03:14.962347

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: agm005243100).

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 agm005243100
data_agm005243100
_cell_length_a     7.63666
_cell_length_b     7.62409
_cell_length_c     13.83852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       805.71458
_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 0.00412 1.00000
  K2 K 0.00000 0.50000 0.99588 1.00000
  Sb1 Sb 0.50000 0.50000 0.19779 1.00000
  Sb2 Sb 0.00000 0.00000 0.80221 1.00000
  C1 C 0.50000 0.50000 0.35473 1.00000
  C2 C 0.00000 0.00000 0.64527 1.00000
  C3 C 0.58216 0.60969 0.41896 1.00000
  C4 C 0.41784 0.39031 0.41896 1.00000
  C5 C 0.08216 0.89031 0.58104 1.00000
  C6 C 0.91784 0.10969 0.58104 1.00000
  C7 C 0.60273 0.63696 0.51334 1.00000
  C8 C 0.39727 0.36304 0.51334 1.00000
  C9 C 0.10273 0.86304 0.48666 1.00000
  C10 C 0.89727 0.13696 0.48666 1.00000
  C11 C 0.50000 0.50000 0.53474 1.00000
  C12 C 0.00000 0.00000 0.46526 1.00000
  Br1 Br 0.50000 0.50000 0.00438 1.00000
  Br2 Br 0.00000 0.00000 0.99562 1.00000
  Br3 Br 0.21942 0.69852 0.18914 1.00000
  Br4 Br 0.78058 0.30148 0.18914 1.00000
  Br5 Br 0.71942 0.80148 0.81086 1.00000
  Br6 Br 0.28058 0.19852 0.81086 1.00000
  Br7 Br 0.30224 0.21893 0.19776 1.00000
  Br8 Br 0.69776 0.78107 0.19776 1.00000
  Br9 Br 0.80224 0.28107 0.80224 1.00000
  Br10 Br 0.19776 0.71893 0.80224 1.00000
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