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Sc2TlS4

Alexandria ALEX

Alex-ID: agm003459002 · Space group: Fd-3m (#227)

Basic Information

Formula
Sc2TlS4
Alex-ID
agm003459002
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
339.64
ų
Cell a
7.8313
Å
Cell b
7.8313
Å
Cell c
7.8302
Å
α angle
119.98
°
β angle
119.97
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TlS4
Sc
4.00 · 28.6%
Tl
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-1.7712
eV/atom
Corrected total energy
-87.8745
eV
Raw total energy
-82.5668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

TlS11 Sc2S3 ScTlS2

Computed at

2022-02-20 00:08:45.394708

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: agm003459002).

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 agm003459002
data_agm003459002
_cell_length_a     7.83128
_cell_length_b     7.83125
_cell_length_c     7.83023
_cell_angle_alpha  119.97503
_cell_angle_beta   119.97152
_cell_angle_gamma  90.06813
_cell_volume       339.63752
_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 0.62500 0.37499 0.74999 1.00000
  Sc2 Sc 0.62500 0.87502 0.25001 1.00000
  Sc3 Sc 0.62502 0.37499 0.25002 1.00000
  Sc4 Sc 0.12497 0.37500 0.74998 1.00000
  Tl1 Tl 0.25008 0.74985 0.49999 1.00000
  Tl2 Tl 0.99992 0.00016 1.00000 1.00000
  S1 S 0.85902 0.14105 0.28160 1.00000
  S2 S 0.39098 0.60894 0.21841 1.00000
  S3 S 0.85948 0.57752 0.71839 1.00000
  S4 S 0.85894 0.14099 0.71837 1.00000
  S5 S 0.42252 0.14055 0.28166 1.00000
  S6 S 0.39051 0.17247 0.78162 1.00000
  S7 S 0.39105 0.60902 0.78161 1.00000
  S8 S 0.82750 0.60946 0.21836 1.00000
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