KCo3(SBr3)2
Alexandria ALEXAlex-ID: agm071248070 · Space group: P4_332 (#212)
Basic Information
Formula
KCo3(SBr3)2
Alex-ID
agm071248070
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,367.81
ų
Cell a
11.1005
Å
Cell b
11.1005
Å
Cell c
11.1005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KCo3(SBr3)2
K
4.00 · 8.3%
Co
12.00 · 25.0%
S
8.00 · 16.7%
Br
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2232
eV/atom
Formation energy
-0.4736
eV/atom
Corrected total energy
-185.7978
eV
Raw total energy
-180.4902
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
46.1823
Total magnetisation
25.6808
μB
Additional Information
Prototype ID
AB2C3D6_634_spg212
Decomposition
CoSBr CoBr3 KBr
Computed at
2024-08-07 08:13:02.944771
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: agm071248070).
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 agm071248070
data_agm071248070
_cell_length_a 11.10049
_cell_length_b 11.10049
_cell_length_c 11.10049
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1367.81076
_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 0.62500 0.62500 0.62500 1.00000
K2 K 0.87500 0.37500 0.12500 1.00000
K3 K 0.37500 0.12500 0.87500 1.00000
K4 K 0.12500 0.87500 0.37500 1.00000
Co1 Co 0.12500 0.57882 0.67118 1.00000
Co2 Co 0.37500 0.42118 0.17118 1.00000
Co3 Co 0.87500 0.07882 0.82882 1.00000
Co4 Co 0.62500 0.92118 0.32882 1.00000
Co5 Co 0.67118 0.12500 0.57882 1.00000
Co6 Co 0.17118 0.37500 0.42118 1.00000
Co7 Co 0.82882 0.87500 0.07882 1.00000
Co8 Co 0.32882 0.62500 0.92118 1.00000
Co9 Co 0.57882 0.67118 0.12500 1.00000
Co10 Co 0.42118 0.17118 0.37500 1.00000
Co11 Co 0.07882 0.82882 0.87500 1.00000
Co12 Co 0.92118 0.32882 0.62500 1.00000
S1 S 0.35708 0.35708 0.35708 1.00000
S2 S 0.14292 0.64292 0.85708 1.00000
S3 S 0.64292 0.85708 0.14292 1.00000
S4 S 0.85708 0.14292 0.64292 1.00000
S5 S 0.60708 0.10708 0.39292 1.00000
S6 S 0.89292 0.89292 0.89292 1.00000
S7 S 0.10708 0.39292 0.60708 1.00000
S8 S 0.39292 0.60708 0.10708 1.00000
Br1 Br 0.20838 0.35329 0.06566 1.00000
Br2 Br 0.29162 0.64671 0.56566 1.00000
Br3 Br 0.79162 0.85329 0.43434 1.00000
Br4 Br 0.70838 0.14671 0.93434 1.00000
Br5 Br 0.06566 0.20838 0.35329 1.00000
Br6 Br 0.56566 0.29162 0.64671 1.00000
Br7 Br 0.43434 0.79162 0.85329 1.00000
Br8 Br 0.93434 0.70838 0.14671 1.00000
Br9 Br 0.35329 0.06566 0.20838 1.00000
Br10 Br 0.64671 0.56566 0.29162 1.00000
Br11 Br 0.85329 0.43434 0.79162 1.00000
Br12 Br 0.14671 0.93434 0.70838 1.00000
Br13 Br 0.60329 0.95838 0.68434 1.00000
Br14 Br 0.89671 0.04162 0.18434 1.00000
Br15 Br 0.10329 0.54162 0.31566 1.00000
Br16 Br 0.39671 0.45838 0.81566 1.00000
Br17 Br 0.45838 0.81566 0.39671 1.00000
Br18 Br 0.54162 0.31566 0.10329 1.00000
Br19 Br 0.04162 0.18434 0.89671 1.00000
Br20 Br 0.95838 0.68434 0.60329 1.00000
Br21 Br 0.31566 0.10329 0.54162 1.00000
Br22 Br 0.81566 0.39671 0.45838 1.00000
Br23 Br 0.68434 0.60329 0.95838 1.00000
Br24 Br 0.18434 0.89671 0.04162 1.00000
