Ba6Sn7S20
Alexandria ALEXAlex-ID: agm005226857 · Space group: C2/c (#15)
Basic Information
Formula
Ba6Sn7S20
Alex-ID
agm005226857
Elements
3
Sites
66
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,899.38
ų
Cell a
12.8365
Å
Cell b
12.8365
Å
Cell c
23.5832
Å
α angle
89.80
°
β angle
89.80
°
γ angle
29.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6Sn7S20
Ba
12.00 · 18.2%
Sn
14.00 · 21.2%
S
40.00 · 60.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4504
eV/atom
Corrected total energy
-339.9365
eV
Raw total energy
-313.3981
eV
Electronic Structure
Indirect band gap
1.4581
eV
Direct band gap
1.4581
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B7C20_0_spg15
Decomposition
Ba6Sn7S20
Computed at
2023-05-05 02:07:13.091341
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: agm005226857).
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 agm005226857
data_agm005226857
_cell_length_a 12.83648
_cell_length_b 12.83648
_cell_length_c 23.58324
_cell_angle_alpha 89.80075
_cell_angle_beta 89.80075
_cell_angle_gamma 29.26086
_cell_volume 1899.38132
_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
Ba1 Ba 0.08195 0.44721 0.60058 1.00000
Ba2 Ba 0.55279 0.91805 0.89942 1.00000
Ba3 Ba 0.91805 0.55279 0.39942 1.00000
Ba4 Ba 0.44721 0.08195 0.10058 1.00000
Ba5 Ba 0.45295 0.85903 0.70288 1.00000
Ba6 Ba 0.14097 0.54705 0.79712 1.00000
Ba7 Ba 0.54705 0.14097 0.29712 1.00000
Ba8 Ba 0.85903 0.45295 0.20288 1.00000
Ba9 Ba 0.77923 0.29063 0.42423 1.00000
Ba10 Ba 0.70937 0.22077 0.07577 1.00000
Ba11 Ba 0.22077 0.70937 0.57577 1.00000
Ba12 Ba 0.29063 0.77923 0.92423 1.00000
Sn1 Sn 0.37610 0.97215 0.49990 1.00000
Sn2 Sn 0.02785 0.62390 0.00010 1.00000
Sn3 Sn 0.62390 0.02785 0.50010 1.00000
Sn4 Sn 0.97215 0.37610 0.99990 1.00000
Sn5 Sn 0.84952 0.15048 0.75000 1.00000
Sn6 Sn 0.15048 0.84952 0.25000 1.00000
Sn7 Sn 0.62211 0.09485 0.67354 1.00000
Sn8 Sn 0.90515 0.37789 0.82646 1.00000
Sn9 Sn 0.37789 0.90515 0.32646 1.00000
Sn10 Sn 0.09485 0.62211 0.17354 1.00000
Sn11 Sn 0.98230 0.19851 0.59774 1.00000
Sn12 Sn 0.80149 0.01770 0.90226 1.00000
Sn13 Sn 0.01770 0.80149 0.40226 1.00000
Sn14 Sn 0.19851 0.98230 0.09774 1.00000
S1 S 0.56773 0.91354 0.56930 1.00000
S2 S 0.08646 0.43227 0.93070 1.00000
S3 S 0.43227 0.08646 0.43070 1.00000
S4 S 0.91354 0.56773 0.06930 1.00000
S5 S 0.99267 0.32669 0.50615 1.00000
S6 S 0.67331 0.00733 0.99385 1.00000
S7 S 0.00733 0.67331 0.49385 1.00000
S8 S 0.32669 0.99267 0.00615 1.00000
S9 S 0.38074 0.17969 0.71133 1.00000
S10 S 0.82031 0.61926 0.78867 1.00000
S11 S 0.61926 0.82031 0.28867 1.00000
S12 S 0.17969 0.38074 0.21133 1.00000
S13 S 0.76561 0.25548 0.55681 1.00000
S14 S 0.74452 0.23439 0.94319 1.00000
S15 S 0.23439 0.74452 0.44319 1.00000
S16 S 0.25548 0.76561 0.05681 1.00000
S17 S 0.36528 0.83386 0.57358 1.00000
S18 S 0.16614 0.63472 0.92642 1.00000
S19 S 0.63472 0.16614 0.42642 1.00000
S20 S 0.83386 0.36528 0.07358 1.00000
S21 S 0.99203 0.73978 0.66807 1.00000
S22 S 0.26022 0.00797 0.83193 1.00000
S23 S 0.00797 0.26022 0.33193 1.00000
S24 S 0.73978 0.99203 0.16807 1.00000
S25 S 0.94071 0.37015 0.66651 1.00000
S26 S 0.62985 0.05929 0.83349 1.00000
S27 S 0.05929 0.62985 0.33349 1.00000
S28 S 0.37015 0.94071 0.16651 1.00000
S29 S 0.47841 0.26542 0.57677 1.00000
S30 S 0.73458 0.52159 0.92323 1.00000
S31 S 0.52159 0.73458 0.42323 1.00000
S32 S 0.26542 0.47841 0.07677 1.00000
S33 S 0.64555 0.47844 0.78742 1.00000
S34 S 0.52156 0.35445 0.71258 1.00000
S35 S 0.35445 0.52156 0.21258 1.00000
S36 S 0.47844 0.64555 0.28742 1.00000
S37 S 0.12378 0.94752 0.68145 1.00000
S38 S 0.05248 0.87622 0.81855 1.00000
S39 S 0.87622 0.05248 0.31855 1.00000
S40 S 0.94752 0.12378 0.18145 1.00000
