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Sc6Tl3SeS2

Alexandria ALEX

Alex-ID: agm004635646 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Tl3SeS2
Alex-ID
agm004635646
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.47
ų
Cell a
6.3111
Å
Cell b
6.3111
Å
Cell c
7.8664
Å
α angle
97.66
°
β angle
97.66
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Tl3SeS2
Sc
6.00 · 50.0%
Tl
3.00 · 25.0%
Se
1.00 · 8.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.1599
eV/atom
Corrected total energy
-70.7524
eV
Raw total energy
-69.4255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

ScSe Sc2TlS Sc5Tl3S Tl

Computed at

2022-06-29 21:57:25.646725

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: agm004635646).

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 agm004635646
data_agm004635646
_cell_length_a     6.31105
_cell_length_b     6.31105
_cell_length_c     7.86643
_cell_angle_alpha  97.65659
_cell_angle_beta   97.65659
_cell_angle_gamma  120.02134
_cell_volume       261.46536
_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 0.93343 0.58968 0.79921 1.00000
  Sc2 Sc 0.72145 0.72145 0.19856 1.00000
  Sc3 Sc 0.06657 0.41032 0.20079 1.00000
  Sc4 Sc 0.58968 0.93343 0.79921 1.00000
  Sc5 Sc 0.27855 0.27855 0.80144 1.00000
  Sc6 Sc 0.41032 0.06657 0.20079 1.00000
  Tl1 Tl 0.16185 0.83815 0.50000 1.00000
  Tl2 Tl 0.83815 0.16185 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33278 0.66722 0.00000 1.00000
  S2 S 0.66722 0.33278 0.00000 1.00000
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