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Tm3TlS2

Alexandria ALEX

Alex-ID: agm005804113 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3TlS2
Alex-ID
agm005804113
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
278.84
ų
Cell a
4.8228
Å
Cell b
6.5935
Å
Cell c
9.4214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3TlS2
Tm
6.00 · 50.0%
Tl
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
-1.3975
eV/atom
Corrected total energy
-64.8414
eV
Raw total energy
-62.1876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.0121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Tm4TlS3 Tm2TlS

Computed at

2023-08-25 03:34:37.522222

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: agm005804113).

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 agm005804113
data_agm005804113
_cell_length_a     4.82279
_cell_length_b     6.59350
_cell_length_c     9.42140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.45209
_cell_volume       278.83748
_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 0.63314 0.26627 0.05059 1.00000
  Tm2 Tm 0.10750 0.21499 0.75000 1.00000
  Tm3 Tm 0.63314 0.26627 0.44941 1.00000
  Tm4 Tm 0.89250 0.78501 0.25000 1.00000
  Tm5 Tm 0.36686 0.73373 0.94941 1.00000
  Tm6 Tm 0.36686 0.73373 0.55059 1.00000
  Tl1 Tl 0.21899 0.43797 0.25000 1.00000
  Tl2 Tl 0.78101 0.56203 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.47161 0.94323 0.25000 1.00000
  S4 S 0.52839 0.05677 0.75000 1.00000
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