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Tm3(TlS3)2

Alexandria ALEX

Alex-ID: agm005603036 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(TlS3)2
Alex-ID
agm005603036
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.27
ų
Cell a
6.8594
Å
Cell b
6.8556
Å
Cell c
7.5999
Å
α angle
81.39
°
β angle
72.59
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(TlS3)2
Tm
3.00 · 27.3%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-1.8598
eV/atom
Corrected total energy
-63.3694
eV
Raw total energy
-59.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

TlS11 Tm2S3 TmTlS2

Computed at

2023-06-13 00:04:17.047237

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: agm005603036).

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 agm005603036
data_agm005603036
_cell_length_a     6.85944
_cell_length_b     6.85565
_cell_length_c     7.59987
_cell_angle_alpha  81.38945
_cell_angle_beta   72.58630
_cell_angle_gamma  59.98170
_cell_volume       295.27018
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.33368 0.33264 0.00000 1.00000
  Tm3 Tm 0.66632 0.66736 1.00000 1.00000
  Tl1 Tl 0.16721 0.66559 0.50000 1.00000
  Tl2 Tl 0.83279 0.33441 0.50000 1.00000
  S1 S 0.40019 0.66304 0.79879 1.00000
  S2 S 0.73637 0.00000 0.80041 1.00000
  S3 S 0.06323 0.33696 0.79879 1.00000
  S4 S 0.26363 1.00000 0.19959 1.00000
  S5 S 0.59981 0.33696 0.20121 1.00000
  S6 S 0.93677 0.66304 0.20121 1.00000
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