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KSc3(TlS3)2

Alexandria ALEX

Alex-ID: agm034883791 · Space group: C2/m (#12)

Basic Information

Formula
KSc3(TlS3)2
Alex-ID
agm034883791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.16
ų
Cell a
9.4357
Å
Cell b
9.4357
Å
Cell c
8.6357
Å
α angle
67.77
°
β angle
112.23
°
γ angle
156.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc3(TlS3)2
K
1.00 · 8.3%
Sc
3.00 · 25.0%
Tl
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.8324
eV/atom
Corrected total energy
-71.5825
eV
Raw total energy
-67.6018
eV

Electronic Structure

Indirect band gap
1.4611
eV
Direct band gap
1.5619
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

K2Sc3TlS6 ScTlS2

Computed at

2025-02-13 09:40:38

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: agm034883791).

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 agm034883791
data_agm034883791
_cell_length_a     9.43568
_cell_length_b     9.43568
_cell_length_c     8.63572
_cell_angle_alpha  67.77459
_cell_angle_beta   112.22541
_cell_angle_gamma  156.64377
_cell_volume       281.15548
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.16674 0.83326 0.83452 1.00000
  Sc3 Sc 0.83326 0.16674 0.16548 1.00000
  Tl1 Tl 0.16812 0.83188 0.33762 1.00000
  Tl2 Tl 0.83188 0.16812 0.66238 1.00000
  S1 S 0.68028 0.31972 0.05128 1.00000
  S2 S 0.34696 0.65304 0.38127 1.00000
  S3 S 0.31972 0.68028 0.94872 1.00000
  S4 S 0.01280 0.98720 0.71671 1.00000
  S5 S 0.98720 0.01280 0.28329 1.00000
  S6 S 0.65304 0.34696 0.61873 1.00000
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