Y8Cu3(SnS7)3
Alexandria ALEXAlex-ID: agm006233170 · Space group: P2_1 (#4)
Basic Information
Formula
Y8Cu3(SnS7)3
Alex-ID
agm006233170
Elements
4
Sites
70
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
1,566.68
ų
Cell a
19.1062
Å
Cell b
9.6758
Å
Cell c
9.6512
Å
α angle
61.41
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y8Cu3(SnS7)3
Y
16.00 · 22.9%
Cu
6.00 · 8.6%
Sn
6.00 · 8.6%
S
42.00 · 60.0%
Energy & Stability
Energy above hull
0.0898
eV/atom
Formation energy
-1.6383
eV/atom
Corrected total energy
-440.4181
eV
Raw total energy
-412.5528
eV
Electronic Structure
Indirect band gap
0.0518
eV
Direct band gap
0.1169
eV
DOS at Fermi level
21.4529
Total magnetisation
1.8175
μB
Additional Information
Prototype ID
A3B3C8D21_0_spg4
Decomposition
SnS2 Cu3SnS4 SnS11 Y2S3
Computed at
2024-10-21 04:23:08
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: agm006233170).
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 agm006233170
data_agm006233170
_cell_length_a 19.10619
_cell_length_b 9.67579
_cell_length_c 9.65119
_cell_angle_alpha 61.41261
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1566.67652
_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
Y1 Y 0.28110 0.79677 0.35759 1.00000
Y2 Y 0.62513 0.79414 0.37851 1.00000
Y3 Y 0.95332 0.77207 0.37637 1.00000
Y4 Y 0.12130 0.62296 0.15120 1.00000
Y5 Y 0.45694 0.63747 0.15160 1.00000
Y6 Y 0.78905 0.62828 0.16085 1.00000
Y7 Y 0.28905 0.37172 0.83915 1.00000
Y8 Y 0.62130 0.37704 0.84880 1.00000
Y9 Y 0.95694 0.36253 0.84840 1.00000
Y10 Y 0.12513 0.20586 0.62149 1.00000
Y11 Y 0.45332 0.22793 0.62363 1.00000
Y12 Y 0.78110 0.20323 0.64241 1.00000
Y13 Y 0.45744 0.15404 0.20497 1.00000
Y14 Y 0.79392 0.14581 0.22026 1.00000
Y15 Y 0.29392 0.85419 0.77974 1.00000
Y16 Y 0.95744 0.84596 0.79503 1.00000
Cu1 Cu 0.37025 0.99418 0.97490 1.00000
Cu2 Cu 0.65716 0.97885 0.98711 1.00000
Cu3 Cu 0.00833 0.98593 0.01195 1.00000
Cu4 Cu 0.15716 0.02115 0.01289 1.00000
Cu5 Cu 0.50833 0.01407 0.98805 1.00000
Cu6 Cu 0.87025 0.00582 0.02510 1.00000
Sn1 Sn 0.09857 0.66885 0.66161 1.00000
Sn2 Sn 0.43921 0.67125 0.65249 1.00000
Sn3 Sn 0.76543 0.67433 0.67955 1.00000
Sn4 Sn 0.26543 0.32567 0.32045 1.00000
Sn5 Sn 0.59857 0.33115 0.33839 1.00000
Sn6 Sn 0.93921 0.32875 0.34751 1.00000
S1 S 0.06302 0.31865 0.32490 1.00000
S2 S 0.39266 0.33783 0.32026 1.00000
S3 S 0.72529 0.32927 0.33731 1.00000
S4 S 0.22529 0.67073 0.66269 1.00000
S5 S 0.56302 0.68135 0.67510 1.00000
S6 S 0.89266 0.66217 0.67974 1.00000
S7 S 0.03904 0.51322 0.56299 1.00000
S8 S 0.37226 0.52702 0.54926 1.00000
S9 S 0.70865 0.52181 0.57218 1.00000
S10 S 0.21592 0.06975 0.48588 1.00000
S11 S 0.53691 0.08554 0.47497 1.00000
S12 S 0.87455 0.08206 0.49296 1.00000
S13 S 0.21846 0.46196 0.05865 1.00000
S14 S 0.54250 0.43625 0.08276 1.00000
S15 S 0.87693 0.42743 0.09753 1.00000
S16 S 0.04250 0.56375 0.91724 1.00000
S17 S 0.37693 0.57257 0.90247 1.00000
S18 S 0.71846 0.53804 0.94135 1.00000
S19 S 0.03691 0.91446 0.52503 1.00000
S20 S 0.37455 0.91794 0.50704 1.00000
S21 S 0.71592 0.93025 0.51412 1.00000
S22 S 0.20865 0.47819 0.42782 1.00000
S23 S 0.53904 0.48678 0.43701 1.00000
S24 S 0.87226 0.47298 0.45074 1.00000
S25 S 0.15566 0.27324 0.85533 1.00000
S26 S 0.48457 0.27382 0.87791 1.00000
S27 S 0.82313 0.25297 0.88438 1.00000
S28 S 0.31897 0.15486 0.73420 1.00000
S29 S 0.64489 0.15907 0.74379 1.00000
S30 S 0.99237 0.13850 0.74982 1.00000
S31 S 0.32313 0.74703 0.11562 1.00000
S32 S 0.65566 0.72676 0.14467 1.00000
S33 S 0.98457 0.72618 0.12209 1.00000
S34 S 0.14489 0.84093 0.25621 1.00000
S35 S 0.49237 0.86150 0.25018 1.00000
S36 S 0.81897 0.84514 0.26580 1.00000
S37 S 0.15785 0.89385 0.86658 1.00000
S38 S 0.45186 0.90998 0.85389 1.00000
S39 S 0.82294 0.89907 0.88268 1.00000
S40 S 0.32294 0.10093 0.11732 1.00000
S41 S 0.65785 0.10615 0.13342 1.00000
S42 S 0.95186 0.09002 0.14611 1.00000
