K3Sb2Br9
Alexandria ALEXAlex-ID: agm011915367 · Space group: P2_1/c (#14)
Basic Information
Formula
K3Sb2Br9
Alex-ID
agm011915367
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,110.33
ų
Cell a
7.7361
Å
Cell b
13.8306
Å
Cell c
23.4985
Å
α angle
57.07
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Sb2Br9
K
12.00 · 21.4%
Sb
8.00 · 14.3%
Br
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1312
eV/atom
Corrected total energy
-169.7767
eV
Raw total energy
-169.7767
eV
Electronic Structure
Indirect band gap
2.3614
eV
Direct band gap
2.3614
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C9_47_spg14
Decomposition
K3Sb2Br9
Computed at
2024-11-01 23:44:30.610120
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: agm011915367).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011915367
data_agm011915367
_cell_length_a 7.73608
_cell_length_b 13.83056
_cell_length_c 23.49854
_cell_angle_alpha 57.07250
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2110.32600
_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 0.52715 0.80981 0.71571 1.00000
K2 K 0.97285 0.80981 0.21571 1.00000
K3 K 0.47285 0.19019 0.28429 1.00000
K4 K 0.02715 0.19019 0.78429 1.00000
K5 K 0.52956 0.13967 0.05586 1.00000
K6 K 0.97044 0.13967 0.55586 1.00000
K7 K 0.47044 0.86033 0.94414 1.00000
K8 K 0.02956 0.86033 0.44414 1.00000
K9 K 0.47939 0.52907 0.60908 1.00000
K10 K 0.02061 0.52907 0.10908 1.00000
K11 K 0.52061 0.47093 0.39092 1.00000
K12 K 0.97939 0.47093 0.89092 1.00000
Sb1 Sb 0.50223 0.33090 0.83891 1.00000
Sb2 Sb 0.99777 0.33090 0.33891 1.00000
Sb3 Sb 0.49777 0.66910 0.16109 1.00000
Sb4 Sb 0.00223 0.66910 0.66109 1.00000
Sb5 Sb 0.51408 0.82944 0.33786 1.00000
Sb6 Sb 0.98592 0.82944 0.83786 1.00000
Sb7 Sb 0.48592 0.17056 0.66214 1.00000
Sb8 Sb 0.01408 0.17056 0.16214 1.00000
Br1 Br 0.11685 0.72807 0.76061 1.00000
Br2 Br 0.38315 0.72807 0.26061 1.00000
Br3 Br 0.88315 0.27193 0.23939 1.00000
Br4 Br 0.61685 0.27193 0.73939 1.00000
Br5 Br 0.10628 0.07542 0.09248 1.00000
Br6 Br 0.39372 0.07542 0.59248 1.00000
Br7 Br 0.89372 0.92458 0.90752 1.00000
Br8 Br 0.60628 0.92458 0.40752 1.00000
Br9 Br 0.90978 0.59954 0.57834 1.00000
Br10 Br 0.59022 0.59954 0.07834 1.00000
Br11 Br 0.09022 0.40046 0.42166 1.00000
Br12 Br 0.40978 0.40046 0.92166 1.00000
Br13 Br 0.82999 0.33750 0.05651 1.00000
Br14 Br 0.67001 0.33750 0.55651 1.00000
Br15 Br 0.17001 0.66250 0.94349 1.00000
Br16 Br 0.32999 0.66250 0.44349 1.00000
Br17 Br 0.82577 0.86813 0.58625 1.00000
Br18 Br 0.67423 0.86813 0.08625 1.00000
Br19 Br 0.17423 0.13187 0.41375 1.00000
Br20 Br 0.32577 0.13187 0.91375 1.00000
Br21 Br 0.79663 0.69538 0.37647 1.00000
Br22 Br 0.70337 0.69538 0.87647 1.00000
Br23 Br 0.20337 0.30462 0.62353 1.00000
Br24 Br 0.29663 0.30462 0.12353 1.00000
Br25 Br 0.79258 0.23048 0.91205 1.00000
Br26 Br 0.70742 0.23048 0.41205 1.00000
Br27 Br 0.20742 0.76952 0.08795 1.00000
Br28 Br 0.29258 0.76952 0.58795 1.00000
Br29 Br 0.80185 0.01536 0.71144 1.00000
Br30 Br 0.69815 0.01536 0.21144 1.00000
Br31 Br 0.19815 0.98464 0.28856 1.00000
Br32 Br 0.30185 0.98464 0.78856 1.00000
Br33 Br 0.81058 0.55842 0.24892 1.00000
Br34 Br 0.68942 0.55842 0.74892 1.00000
Br35 Br 0.18942 0.44158 0.75108 1.00000
Br36 Br 0.31058 0.44158 0.25108 1.00000
