Ba6ZnSn4(AuS8)2
Alexandria ALEXAlex-ID: agm010917014 · Space group: I-42d (#122)
Basic Information
Formula
Ba6ZnSn4(AuS8)2
Alex-ID
agm010917014
Elements
5
Sites
58
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
1,663.88
ų
Cell a
12.9314
Å
Cell b
12.9314
Å
Cell c
12.9314
Å
α angle
108.77
°
β angle
108.77
°
γ angle
110.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6ZnSn4(AuS8)2
Ba
12.00 · 20.7%
Zn
2.00 · 3.4%
Sn
8.00 · 13.8%
Au
4.00 · 6.9%
S
32.00 · 55.2%
Energy & Stability
Energy above hull
0.0031
eV/atom
Formation energy
-1.5056
eV/atom
Corrected total energy
-290.1646
eV
Raw total energy
-268.9339
eV
Electronic Structure
Indirect band gap
1.9019
eV
Direct band gap
2.0104
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D6E16_6_spg122
Decomposition
BaSn(AuS2)2 BaZnSnS4 Ba2SnS4
Computed at
2025-02-06 17:42:29
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: agm010917014).
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 agm010917014
data_agm010917014
_cell_length_a 12.93144
_cell_length_b 12.93144
_cell_length_c 12.93144
_cell_angle_alpha 108.77115
_cell_angle_beta 108.77115
_cell_angle_gamma 110.88062
_cell_volume 1663.87597
_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 0.89929 0.39929 0.50000 1.00000
Ba2 Ba 0.12500 0.90050 0.27550 1.00000
Ba3 Ba 0.09950 0.37500 0.22450 1.00000
Ba4 Ba 0.12500 0.62057 0.99557 1.00000
Ba5 Ba 0.15050 0.87500 0.77550 1.00000
Ba6 Ba 0.60071 0.10071 0.50000 1.00000
Ba7 Ba 0.37943 0.37500 0.50443 1.00000
Ba8 Ba 0.62500 0.84950 0.72450 1.00000
Ba9 Ba 0.35071 0.35071 0.00000 1.00000
Ba10 Ba 0.87057 0.87500 0.49557 1.00000
Ba11 Ba 0.64929 0.64929 0.00000 1.00000
Ba12 Ba 0.62500 0.12943 0.00443 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.25000 0.75000 0.50000 1.00000
Sn1 Sn 0.88382 0.08112 0.25380 1.00000
Sn2 Sn 0.88003 0.57732 0.24620 1.00000
Sn3 Sn 0.91888 0.17268 0.80271 1.00000
Sn4 Sn 0.36997 0.11618 0.19729 1.00000
Sn5 Sn 0.36618 0.11997 0.69729 1.00000
Sn6 Sn 0.42268 0.66888 0.30271 1.00000
Sn7 Sn 0.33112 0.63382 0.75380 1.00000
Sn8 Sn 0.82732 0.63003 0.74620 1.00000
Au1 Au 0.12500 0.30632 0.68132 1.00000
Au2 Au 0.55632 0.87500 0.18132 1.00000
Au3 Au 0.62500 0.44368 0.31868 1.00000
Au4 Au 0.69368 0.37500 0.81868 1.00000
S1 S 0.87660 0.89620 0.25931 1.00000
S2 S 0.18175 0.09877 0.71397 1.00000
S3 S 0.06162 0.76313 0.44903 1.00000
S4 S 0.90808 0.16838 0.60741 1.00000
S5 S 0.86730 0.38690 0.24069 1.00000
S6 S 0.93590 0.98687 0.79849 1.00000
S7 S 0.90123 0.61520 0.08298 1.00000
S8 S 0.01313 0.81162 0.94903 1.00000
S9 S 0.06825 0.28222 0.41702 1.00000
S10 S 0.38741 0.93838 0.70151 1.00000
S11 S 0.23687 0.68590 0.29849 1.00000
S12 S 0.31410 0.61259 0.55097 1.00000
S13 S 0.34877 0.93175 0.21397 1.00000
S14 S 0.38270 0.12340 0.01960 1.00000
S15 S 0.10380 0.36310 0.98040 1.00000
S16 S 0.14620 0.62660 0.75931 1.00000
S17 S 0.18838 0.13741 0.20151 1.00000
S18 S 0.38480 0.46778 0.28603 1.00000
S19 S 0.61310 0.85380 0.48040 1.00000
S20 S 0.37340 0.13270 0.51960 1.00000
S21 S 0.41838 0.65808 0.10741 1.00000
S22 S 0.69933 0.09192 0.26030 1.00000
S23 S 0.53222 0.81825 0.91702 1.00000
S24 S 0.34192 0.44933 0.76030 1.00000
S25 S 0.56097 0.30067 0.39259 1.00000
S26 S 0.68903 0.58162 0.23970 1.00000
S27 S 0.83162 0.43903 0.73970 1.00000
S28 S 0.86520 0.65123 0.58298 1.00000
S29 S 0.86259 0.06410 0.05097 1.00000
S30 S 0.55067 0.31097 0.89259 1.00000
S31 S 0.63690 0.61730 0.74069 1.00000
S32 S 0.71778 0.13480 0.78603 1.00000
