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TbTl2TeS4

Alexandria ALEX

Alex-ID: agm004860041 · Space group: P2/m (#10)

Basic Information

Formula
TbTl2TeS4
Alex-ID
agm004860041
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
216.71
ų
Cell a
3.9918
Å
Cell b
7.7992
Å
Cell c
7.3854
Å
α angle
70.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTl2TeS4
Tb
1.00 · 12.5%
Tl
2.00 · 25.0%
Te
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-1.0469
eV/atom
Corrected total energy
-37.3917
eV
Raw total energy
-34.7379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9267
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

TbTlS2 Tb10S19 Tl2TeS3 Te

Computed at

2022-07-19 15:09:00.556409

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: agm004860041).

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 agm004860041
data_agm004860041
_cell_length_a     3.99182
_cell_length_b     7.79924
_cell_length_c     7.38539
_cell_angle_alpha  70.47326
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       216.70637
_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
  Tb1 Tb 0.00000 0.49999 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 1.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 1.00000 1.00000
  S1 S 0.00000 0.68947 0.77145 1.00000
  S2 S 1.00000 0.31053 0.22855 1.00000
  S3 S 0.50000 0.72375 0.29502 1.00000
  S4 S 0.50000 0.27625 0.70498 1.00000
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