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Th3TcS6

Alexandria ALEX

Alex-ID: agm003572298 · Space group: R-3 (#148)

Basic Information

Formula
Th3TcS6
Alex-ID
agm003572298
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
461.74
ų
Cell a
7.8089
Å
Cell b
7.8089
Å
Cell c
7.8089
Å
α angle
97.77
°
β angle
97.77
°
γ angle
97.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3TcS6
Th
6.00 · 30.0%
Tc
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3025
eV/atom
Formation energy
-1.9107
eV/atom
Corrected total energy
-153.0102
eV
Raw total energy
-145.0487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
11.1843
Total magnetisation
0.5207
μB

Additional Information

Prototype ID

AB3C6_316_spg148

Decomposition

ThS2 Tc

Computed at

2022-04-02 09:30:49.227713

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: agm003572298).

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 agm003572298
data_agm003572298
_cell_length_a     7.80891
_cell_length_b     7.80891
_cell_length_c     7.80891
_cell_angle_alpha  97.76742
_cell_angle_beta   97.76742
_cell_angle_gamma  97.76742
_cell_volume       461.73950
_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
  Th1 Th 0.37397 0.88313 0.71367 1.00000
  Th2 Th 0.88313 0.71367 0.37397 1.00000
  Th3 Th 0.28633 0.62603 0.11687 1.00000
  Th4 Th 0.71367 0.37397 0.88313 1.00000
  Th5 Th 0.11687 0.28633 0.62603 1.00000
  Th6 Th 0.62603 0.11687 0.28633 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  S1 S 0.31037 0.97986 0.06699 1.00000
  S2 S 0.02014 0.93301 0.68963 1.00000
  S3 S 0.55852 0.80369 0.42861 1.00000
  S4 S 0.93301 0.68963 0.02014 1.00000
  S5 S 0.42861 0.55852 0.80369 1.00000
  S6 S 0.19631 0.57139 0.44148 1.00000
  S7 S 0.80369 0.42861 0.55852 1.00000
  S8 S 0.57139 0.44148 0.19631 1.00000
  S9 S 0.06699 0.31037 0.97986 1.00000
  S10 S 0.44148 0.19631 0.57139 1.00000
  S11 S 0.97986 0.06699 0.31037 1.00000
  S12 S 0.68963 0.02014 0.93301 1.00000
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