Tl(V3S4)4
Alexandria ALEXAlex-ID: agm017962401 · Space group: P-6 (#174)
Basic Information
Formula
Tl(V3S4)4
Alex-ID
agm017962401
Elements
3
Sites
58
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
940.53
ų
Cell a
9.1544
Å
Cell b
9.1544
Å
Cell c
12.9592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tl(V3S4)4
Tl
2.00 · 3.4%
V
24.00 · 41.4%
S
32.00 · 55.2%
Energy & Stability
Energy above hull
0.0007
eV/atom
Formation energy
-1.3515
eV/atom
Corrected total energy
-434.0419
eV
Raw total energy
-412.8111
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.6720
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB12C16_105_spg174
Decomposition
Tl(V3S4)4
Computed at
2025-01-16 08:29:03
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: agm017962401).
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 agm017962401
data_agm017962401
_cell_length_a 9.15444
_cell_length_b 9.15444
_cell_length_c 12.95916
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 940.52580
_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 0.00000 0.00000 0.75671 1.00000
Tl2 Tl 0.00000 0.00000 0.24329 1.00000
V1 V 0.11823 0.48751 0.25006 1.00000
V2 V 0.11754 0.48807 0.50000 1.00000
V3 V 0.11823 0.48751 0.74994 1.00000
V4 V 0.11753 0.48843 0.00000 1.00000
V5 V 0.36928 0.88177 0.25006 1.00000
V6 V 0.37053 0.88246 0.50000 1.00000
V7 V 0.37090 0.88247 0.00000 1.00000
V8 V 0.36928 0.88177 0.74994 1.00000
V9 V 0.51249 0.63072 0.25006 1.00000
V10 V 0.51193 0.62947 0.50000 1.00000
V11 V 0.51249 0.63072 0.74994 1.00000
V12 V 0.51157 0.62910 0.00000 1.00000
V13 V 0.49168 0.37438 0.37691 1.00000
V14 V 0.49168 0.37438 0.62309 1.00000
V15 V 0.49151 0.37421 0.87686 1.00000
V16 V 0.49151 0.37421 0.12314 1.00000
V17 V 0.62562 0.11730 0.62309 1.00000
V18 V 0.62562 0.11730 0.37691 1.00000
V19 V 0.62579 0.11730 0.87686 1.00000
V20 V 0.62579 0.11730 0.12314 1.00000
V21 V 0.88270 0.50832 0.37691 1.00000
V22 V 0.88270 0.50832 0.62309 1.00000
V23 V 0.88270 0.50849 0.87686 1.00000
V24 V 0.88270 0.50849 0.12314 1.00000
S1 S 0.05145 0.69987 0.25016 1.00000
S2 S 0.05353 0.70462 0.50000 1.00000
S3 S 0.05145 0.69987 0.74984 1.00000
S4 S 0.05350 0.70495 0.00000 1.00000
S5 S 0.33333 0.66667 0.37488 1.00000
S6 S 0.33333 0.66667 0.62512 1.00000
S7 S 0.33333 0.66667 0.87485 1.00000
S8 S 0.33333 0.66667 0.12515 1.00000
S9 S 0.30013 0.35158 0.25016 1.00000
S10 S 0.29538 0.34891 0.50000 1.00000
S11 S 0.30013 0.35158 0.74984 1.00000
S12 S 0.29505 0.34855 0.00000 1.00000
S13 S 0.64842 0.94855 0.25016 1.00000
S14 S 0.65109 0.94647 0.50000 1.00000
S15 S 0.64842 0.94855 0.74984 1.00000
S16 S 0.65145 0.94650 0.00000 1.00000
S17 S 0.34474 0.05237 0.37566 1.00000
S18 S 0.34474 0.05237 0.62434 1.00000
S19 S 0.34504 0.05238 0.87573 1.00000
S20 S 0.34504 0.05238 0.12427 1.00000
S21 S 0.70763 0.65526 0.62434 1.00000
S22 S 0.70763 0.65526 0.37566 1.00000
S23 S 0.70734 0.65496 0.87573 1.00000
S24 S 0.70734 0.65496 0.12427 1.00000
S25 S 0.66667 0.33333 0.25000 1.00000
S26 S 0.66667 0.33333 0.50000 1.00000
S27 S 0.66667 0.33333 0.00000 1.00000
S28 S 0.66667 0.33333 0.75000 1.00000
S29 S 0.94763 0.29237 0.37566 1.00000
S30 S 0.94762 0.29266 0.87573 1.00000
S31 S 0.94762 0.29266 0.12427 1.00000
S32 S 0.94763 0.29237 0.62434 1.00000
