Navigation

HEAS Data Platform · Materials Science Database

Ti2TlV3S8

Alexandria ALEX

Alex-ID: agm011644740 · Space group: C2/m (#12)

Basic Information

Formula
Ti2TlV3S8
Alex-ID
agm011644740
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.46
ų
Cell a
8.9331
Å
Cell b
8.9331
Å
Cell c
8.7863
Å
α angle
76.88
°
β angle
76.88
°
γ angle
21.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2TlV3S8
Ti
2.00 · 14.3%
Tl
1.00 · 7.1%
V
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-1.4444
eV/atom
Corrected total energy
-98.7531
eV
Raw total energy
-93.4454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
8.2529
Total magnetisation
1.7818
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

Ti2TlS4 V2S3 Ti(TlS)4 Ti3S4

Computed at

2024-04-11 00:16:45.571592

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: agm011644740).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011644740
data_agm011644740
_cell_length_a     8.93307
_cell_length_b     8.93307
_cell_length_c     8.78627
_cell_angle_alpha  76.88381
_cell_angle_beta   76.88381
_cell_angle_gamma  21.44903
_cell_volume       249.45700
_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
  Ti1 Ti 0.20808 0.20808 0.15660 1.00000
  Ti2 Ti 0.79192 0.79192 0.84340 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  V1 V 0.14676 0.14676 0.50931 1.00000
  V2 V 0.85324 0.85324 0.49069 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  S1 S 0.07141 0.07141 0.32880 1.00000
  S2 S 0.33830 0.33830 0.99977 1.00000
  S3 S 0.26075 0.26075 0.65111 1.00000
  S4 S 0.41428 0.41428 0.32210 1.00000
  S5 S 0.58572 0.58572 0.67790 1.00000
  S6 S 0.92859 0.92859 0.67120 1.00000
  S7 S 0.73925 0.73925 0.34889 1.00000
  S8 S 0.66170 0.66170 0.00023 1.00000
Get direct link