TlSn(AsS2)3
Alexandria ALEXAlex-ID: agm010914580 · Space group: P2_1/c (#14)
Basic Information
Formula
TlSn(AsS2)3
Alex-ID
agm010914580
Elements
4
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,157.94
ų
Cell a
6.1446
Å
Cell b
24.3242
Å
Cell c
8.3279
Å
α angle
90.00
°
β angle
111.52
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TlSn(AsS2)3
Tl
4.00 · 9.1%
Sn
4.00 · 9.1%
As
12.00 · 27.3%
S
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0182
eV/atom
Formation energy
-0.6005
eV/atom
Corrected total energy
-206.7519
eV
Raw total energy
-190.8288
eV
Electronic Structure
Indirect band gap
1.4898
eV
Direct band gap
1.5482
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6_154_spg14
Decomposition
Tl2Sn(AsS3)2 SnS2 AsS
Computed at
2025-02-06 18:05:55
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: agm010914580).
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 agm010914580
data_agm010914580
_cell_length_a 6.14457
_cell_length_b 24.32417
_cell_length_c 8.32787
_cell_angle_alpha 90.00000
_cell_angle_beta 111.51791
_cell_angle_gamma 90.00000
_cell_volume 1157.94437
_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
Tl1 Tl 0.21891 0.07013 0.09153 1.00000
Tl2 Tl 0.78109 0.92987 0.90847 1.00000
Tl3 Tl 0.78109 0.57013 0.40847 1.00000
Tl4 Tl 0.21891 0.42987 0.59153 1.00000
Sn1 Sn 0.11880 0.25569 0.04077 1.00000
Sn2 Sn 0.88120 0.74431 0.95923 1.00000
Sn3 Sn 0.88120 0.75569 0.45923 1.00000
Sn4 Sn 0.11880 0.24431 0.54077 1.00000
As1 As 0.00399 0.43299 0.02262 1.00000
As2 As 0.99601 0.56701 0.97738 1.00000
As3 As 0.99601 0.93299 0.47738 1.00000
As4 As 0.00399 0.06701 0.52262 1.00000
As5 As 0.67155 0.34379 0.18715 1.00000
As6 As 0.32845 0.65621 0.81285 1.00000
As7 As 0.32845 0.84379 0.31285 1.00000
As8 As 0.67155 0.15621 0.68715 1.00000
As9 As 0.66226 0.16988 0.10164 1.00000
As10 As 0.33774 0.83012 0.89836 1.00000
As11 As 0.33774 0.66988 0.39836 1.00000
As12 As 0.66226 0.33012 0.60164 1.00000
S1 S 0.10069 0.50868 0.21554 1.00000
S2 S 0.89931 0.49132 0.78446 1.00000
S3 S 0.89931 0.00868 0.28446 1.00000
S4 S 0.10069 0.99132 0.71554 1.00000
S5 S 0.06530 0.33481 0.27668 1.00000
S6 S 0.93470 0.66519 0.72332 1.00000
S7 S 0.93470 0.83481 0.22332 1.00000
S8 S 0.06530 0.16519 0.77668 1.00000
S9 S 0.04435 0.16643 0.27859 1.00000
S10 S 0.95565 0.83357 0.72141 1.00000
S11 S 0.95565 0.66643 0.22141 1.00000
S12 S 0.04435 0.33357 0.77859 1.00000
S13 S 0.66016 0.25540 0.43338 1.00000
S14 S 0.33984 0.74460 0.56662 1.00000
S15 S 0.33984 0.75540 0.06662 1.00000
S16 S 0.66016 0.24460 0.93338 1.00000
S17 S 0.37468 0.58373 0.01052 1.00000
S18 S 0.62532 0.41627 0.98948 1.00000
S19 S 0.62532 0.08373 0.48948 1.00000
S20 S 0.37468 0.91627 0.51052 1.00000
S21 S 0.66100 0.40098 0.41064 1.00000
S22 S 0.33900 0.59902 0.58936 1.00000
S23 S 0.33900 0.90098 0.08936 1.00000
S24 S 0.66100 0.09902 0.91064 1.00000
