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Tm6Tl3Se2S

Alexandria ALEX

Alex-ID: agm004635650 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Tl3Se2S
Alex-ID
agm004635650
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.95
ų
Cell a
6.6302
Å
Cell b
6.6302
Å
Cell c
8.2245
Å
α angle
97.67
°
β angle
97.67
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Tl3Se2S
Tm
6.00 · 50.0%
Tl
3.00 · 25.0%
Se
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.0889
eV/atom
Corrected total energy
-58.1032
eV
Raw total energy
-57.4397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Tm2SeS Tm5Se6 Tm5Tl3S TmTl3

Computed at

2022-06-30 05:49:46.362162

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: agm004635650).

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 agm004635650
data_agm004635650
_cell_length_a     6.63019
_cell_length_b     6.63019
_cell_length_c     8.22451
_cell_angle_alpha  97.67191
_cell_angle_beta   97.67191
_cell_angle_gamma  119.93857
_cell_volume       301.94853
_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 0.93138 0.60677 0.78920 1.00000
  Tm2 Tm 0.74737 0.74737 0.21517 1.00000
  Tm3 Tm 0.06862 0.39323 0.21080 1.00000
  Tm4 Tm 0.60677 0.93138 0.78920 1.00000
  Tm5 Tm 0.25263 0.25263 0.78483 1.00000
  Tm6 Tm 0.39323 0.06862 0.21080 1.00000
  Tl1 Tl 0.17311 0.82689 0.50000 1.00000
  Tl2 Tl 0.82689 0.17311 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.33459 0.66541 0.00000 1.00000
  Se2 Se 0.66541 0.33459 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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