K6Sc21Se34Br
Alexandria ALEXAlex-ID: agm021407482 · Space group: C2/m (#12)
Basic Information
Formula
K6Sc21Se34Br
Alex-ID
agm021407482
Elements
4
Sites
62
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,622.72
ų
Cell a
12.7981
Å
Cell b
12.7981
Å
Cell c
12.8103
Å
α angle
65.66
°
β angle
114.34
°
γ angle
82.42
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Sc21Se34Br
K
6.00 · 9.7%
Sc
21.00 · 33.9%
Se
34.00 · 54.8%
Br
1.00 · 1.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6995
eV/atom
Corrected total energy
-365.2993
eV
Raw total energy
-365.2993
eV
Electronic Structure
Indirect band gap
0.9400
eV
Direct band gap
0.9578
eV
DOS at Fermi level
-0.1353
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C21D34_0_spg12
Decomposition
K6Sc21Se34Br
Computed at
2024-12-31 10:24:15
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: agm021407482).
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 agm021407482
data_agm021407482
_cell_length_a 12.79807
_cell_length_b 12.79807
_cell_length_c 12.81028
_cell_angle_alpha 65.66289
_cell_angle_beta 114.33711
_cell_angle_gamma 82.41895
_cell_volume 1622.71730
_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 0.95356 0.79712 0.23390 1.00000
K2 K 0.20288 0.04644 0.23390 1.00000
K3 K 0.04644 0.20288 0.76610 1.00000
K4 K 0.79712 0.95356 0.76610 1.00000
K5 K 0.23267 0.76733 0.08121 1.00000
K6 K 0.76733 0.23267 0.91879 1.00000
Sc1 Sc 0.30077 0.30077 0.50000 1.00000
Sc2 Sc 0.69923 0.69923 0.50000 1.00000
Sc3 Sc 0.95507 0.45736 0.25094 1.00000
Sc4 Sc 0.54264 0.04493 0.25094 1.00000
Sc5 Sc 0.04493 0.54264 0.74906 1.00000
Sc6 Sc 0.45736 0.95507 0.74906 1.00000
Sc7 Sc 0.16859 0.42754 0.12072 1.00000
Sc8 Sc 0.57246 0.83141 0.12072 1.00000
Sc9 Sc 0.83141 0.57246 0.87928 1.00000
Sc10 Sc 0.42754 0.16859 0.87928 1.00000
Sc11 Sc 0.09727 0.09727 0.50000 1.00000
Sc12 Sc 0.90273 0.90273 0.50000 1.00000
Sc13 Sc 0.73379 0.47040 0.39060 1.00000
Sc14 Sc 0.52960 0.26621 0.39060 1.00000
Sc15 Sc 0.26621 0.52960 0.60940 1.00000
Sc16 Sc 0.47040 0.73379 0.60940 1.00000
Sc17 Sc 0.60217 0.60217 0.00000 1.00000
Sc18 Sc 0.39783 0.39783 0.00000 1.00000
Sc19 Sc 0.50000 0.50000 0.50000 1.00000
Sc20 Sc 0.75529 0.24471 0.24978 1.00000
Sc21 Sc 0.24471 0.75529 0.75022 1.00000
Se1 Se 0.31216 0.68784 0.43396 1.00000
Se2 Se 0.68784 0.31216 0.56604 1.00000
Se3 Se 0.93947 0.06053 0.31323 1.00000
Se4 Se 0.06053 0.93947 0.68677 1.00000
Se5 Se 0.91280 0.28802 0.43209 1.00000
Se6 Se 0.71198 0.08720 0.43209 1.00000
Se7 Se 0.08720 0.71198 0.56791 1.00000
Se8 Se 0.28802 0.91280 0.56791 1.00000
Se9 Se 0.11454 0.48701 0.43567 1.00000
Se10 Se 0.51299 0.88546 0.43567 1.00000
Se11 Se 0.88546 0.51299 0.56433 1.00000
Se12 Se 0.48701 0.11454 0.56433 1.00000
Se13 Se 0.13490 0.26668 0.31283 1.00000
Se14 Se 0.73332 0.86510 0.31283 1.00000
Se15 Se 0.86510 0.73332 0.68717 1.00000
Se16 Se 0.26668 0.13490 0.68717 1.00000
Se17 Se 0.75894 0.63596 0.18917 1.00000
Se18 Se 0.36404 0.24106 0.18917 1.00000
Se19 Se 0.24106 0.36404 0.81083 1.00000
Se20 Se 0.63596 0.75894 0.81083 1.00000
Se21 Se 0.98799 0.61486 0.05850 1.00000
Se22 Se 0.38514 0.01201 0.05850 1.00000
Se23 Se 0.01201 0.38514 0.94150 1.00000
Se24 Se 0.61486 0.98799 0.94150 1.00000
Se25 Se 0.78746 0.41684 0.06279 1.00000
Se26 Se 0.58316 0.21254 0.06279 1.00000
Se27 Se 0.21254 0.58316 0.93721 1.00000
Se28 Se 0.41684 0.78746 0.93721 1.00000
Se29 Se 0.34283 0.45759 0.31399 1.00000
Se30 Se 0.54241 0.65717 0.31399 1.00000
Se31 Se 0.65717 0.54241 0.68601 1.00000
Se32 Se 0.45759 0.34283 0.68601 1.00000
Se33 Se 0.56866 0.43134 0.19121 1.00000
Se34 Se 0.43134 0.56866 0.80879 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
