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Tl(Tc3S4)2

Alexandria ALEX

Alex-ID: agm006038579 · Space group: R-3 (#148)

Basic Information

Formula
Tl(Tc3S4)2
Alex-ID
agm006038579
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
282.33
ų
Cell a
6.5604
Å
Cell b
6.5604
Å
Cell c
6.5604
Å
α angle
89.54
°
β angle
89.54
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Tc3S4)2
Tl
1.00 · 6.7%
Tc
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8645
eV/atom
Corrected total energy
-110.5500
eV
Raw total energy
-105.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Tl(Tc3S4)2

Computed at

2023-08-31 15:53:48.027475

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: agm006038579).

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 agm006038579
data_agm006038579
_cell_length_a     6.56044
_cell_length_b     6.56044
_cell_length_c     6.56044
_cell_angle_alpha  89.54141
_cell_angle_beta   89.54142
_cell_angle_gamma  89.54142
_cell_volume       282.33042
_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 0.00000 1.00000
  Tc1 Tc 0.58212 0.43621 0.76749 1.00000
  Tc2 Tc 0.43621 0.76749 0.58212 1.00000
  Tc3 Tc 0.76749 0.58212 0.43621 1.00000
  Tc4 Tc 0.41788 0.56379 0.23251 1.00000
  Tc5 Tc 0.56379 0.23251 0.41788 1.00000
  Tc6 Tc 0.23251 0.41788 0.56379 1.00000
  S1 S 0.74956 0.74956 0.74956 1.00000
  S2 S 0.25044 0.25044 0.25044 1.00000
  S3 S 0.61997 0.87659 0.26737 1.00000
  S4 S 0.87659 0.26737 0.61997 1.00000
  S5 S 0.26737 0.61997 0.87659 1.00000
  S6 S 0.38003 0.12341 0.73263 1.00000
  S7 S 0.12341 0.73263 0.38003 1.00000
  S8 S 0.73263 0.38003 0.12341 1.00000
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