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TmS3

Alexandria ALEX

Alex-ID: agm010212929 · Space group: P-1 (#2)

Basic Information

Formula
TmS3
Alex-ID
agm010212929
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.97
ų
Cell a
3.8035
Å
Cell b
3.8031
Å
Cell c
12.2963
Å
α angle
90.63
°
β angle
97.65
°
γ angle
93.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmS3
Tm
2.00 · 25.0%
S
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-1.6567
eV/atom
Corrected total energy
-46.9615
eV
Raw total energy
-42.9808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
0.7186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_53_spg51

Decomposition

TmS13 Tm2S3

Computed at

2024-04-24 07:52:07.576285

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: agm010212929).

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 agm010212929
data_agm010212929
_cell_length_a     3.80346
_cell_length_b     3.80311
_cell_length_c     12.29629
_cell_angle_alpha  90.63052
_cell_angle_beta   97.65404
_cell_angle_gamma  93.21893
_cell_volume       175.97170
_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 0.82024 0.25095 0.64430 1.00000
  Tm2 Tm 0.17976 0.74905 0.35570 1.00000
  S1 S 0.14174 0.30984 0.16930 1.00000
  S2 S 0.85826 0.69016 0.83070 1.00000
  S3 S 0.47324 0.30536 0.83081 1.00000
  S4 S 0.52676 0.69464 0.16919 1.00000
  S5 S 0.71114 0.24675 0.41473 1.00000
  S6 S 0.28886 0.75325 0.58527 1.00000
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