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Sc(Tc3S4)2

Alexandria ALEX

Alex-ID: agm066475203 · Space group: R-3 (#148)

Basic Information

Formula
Sc(Tc3S4)2
Alex-ID
agm066475203
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
248.56
ų
Cell a
6.2877
Å
Cell b
6.2877
Å
Cell c
6.2877
Å
α angle
90.44
°
β angle
90.44
°
γ angle
90.44
°

Composition

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

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-1.0171
eV/atom
Corrected total energy
-116.8031
eV
Raw total energy
-111.4955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

Sc2S3 TcS2 Tc

Computed at

2024-10-07 08:46:09.845216

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: agm066475203).

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 agm066475203
data_agm066475203
_cell_length_a     6.28765
_cell_length_b     6.28765
_cell_length_c     6.28765
_cell_angle_alpha  90.44431
_cell_angle_beta   90.44431
_cell_angle_gamma  90.44431
_cell_volume       248.55731
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.58551 0.43542 0.78863 1.00000
  Tc2 Tc 0.43542 0.78863 0.58551 1.00000
  Tc3 Tc 0.78863 0.58551 0.43542 1.00000
  Tc4 Tc 0.41449 0.56458 0.21137 1.00000
  Tc5 Tc 0.56458 0.21137 0.41449 1.00000
  Tc6 Tc 0.21137 0.41449 0.56458 1.00000
  S1 S 0.76440 0.76440 0.76440 1.00000
  S2 S 0.23560 0.23560 0.23560 1.00000
  S3 S 0.64745 0.87404 0.23881 1.00000
  S4 S 0.87404 0.23881 0.64745 1.00000
  S5 S 0.23881 0.64745 0.87404 1.00000
  S6 S 0.35255 0.12596 0.76119 1.00000
  S7 S 0.12596 0.76119 0.35255 1.00000
  S8 S 0.76119 0.35255 0.12596 1.00000
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