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Tm5TeS4

Alexandria ALEX

Alex-ID: agm006127151 · Space group: C2/m (#12)

Basic Information

Formula
Tm5TeS4
Alex-ID
agm006127151
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.79
ų
Cell a
3.9075
Å
Cell b
6.8635
Å
Cell c
8.7973
Å
α angle
75.17
°
β angle
77.17
°
γ angle
73.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5TeS4
Tm
5.00 · 50.0%
Te
1.00 · 10.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-2.0077
eV/atom
Corrected total energy
-62.0859
eV
Raw total energy
-59.4321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Tm2TeS TmS

Computed at

2023-10-18 05:05:34

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: agm006127151).

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 agm006127151
data_agm006127151
_cell_length_a     3.90748
_cell_length_b     6.86353
_cell_length_c     8.79732
_cell_angle_alpha  75.16830
_cell_angle_beta   77.16858
_cell_angle_gamma  73.46178
_cell_volume       215.78678
_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 0.21245 0.89670 0.67841 1.00000
  Tm2 Tm 0.78755 0.10330 0.32159 1.00000
  Tm3 Tm 0.38339 0.34708 0.88614 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Tm5 Tm 0.61661 0.65292 0.11386 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  S1 S 0.59165 0.20848 0.60823 1.00000
  S2 S 0.20600 0.37907 0.20894 1.00000
  S3 S 0.79400 0.62093 0.79106 1.00000
  S4 S 0.40835 0.79152 0.39177 1.00000
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