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HEAS Data Platform · Materials Science Database

Tm6SiC2S3

Alexandria ALEX

Alex-ID: agm004598752 · Space group: C2/m (#12)

Basic Information

Formula
Tm6SiC2S3
Alex-ID
agm004598752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.85
ų
Cell a
3.7108
Å
Cell b
7.7808
Å
Cell c
8.5514
Å
α angle
103.68
°
β angle
102.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6SiC2S3
Tm
6.00 · 50.0%
Si
1.00 · 8.3%
C
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-1.4593
eV/atom
Corrected total energy
-80.5938
eV
Raw total energy
-78.6034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0967
eV
DOS at Fermi level
1.1403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tm3CS2 Tm2CS TmSi

Computed at

2022-06-26 18:15:38.238259

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: agm004598752).

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 agm004598752
data_agm004598752
_cell_length_a     3.71082
_cell_length_b     7.78084
_cell_length_c     8.55143
_cell_angle_alpha  103.67910
_cell_angle_beta   102.53117
_cell_angle_gamma  90.00000
_cell_volume       233.84653
_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
  Tm1 Tm 0.32966 0.87932 0.65931 1.00000
  Tm2 Tm 0.67729 0.56250 0.35459 1.00000
  Tm3 Tm 0.67034 0.12068 0.34069 1.00000
  Tm4 Tm 0.01531 0.26271 0.03063 1.00000
  Tm5 Tm 0.98469 0.73729 0.96937 1.00000
  Tm6 Tm 0.32271 0.43750 0.64541 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  C1 C 0.82933 0.65850 0.65866 1.00000
  C2 C 0.17067 0.34150 0.34134 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83573 0.16911 0.67145 1.00000
  S3 S 0.16427 0.83089 0.32855 1.00000
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