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Tb(Tl4S3)2

Alexandria ALEX

Alex-ID: agm072923936 · Space group: R-3 (#148)

Basic Information

Formula
Tb(Tl4S3)2
Alex-ID
agm072923936
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
446.07
ų
Cell a
10.5015
Å
Cell b
10.5015
Å
Cell c
10.5015
Å
α angle
40.79
°
β angle
40.79
°
γ angle
40.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Tl4S3)2
Tb
1.00 · 6.7%
Tl
8.00 · 53.3%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.8605
eV/atom
Corrected total energy
-61.2354
eV
Raw total energy
-57.2547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Tb(TlS)3 Tl2S Tl2S5

Computed at

2024-10-07 09:10:06.689304

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: agm072923936).

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 agm072923936
data_agm072923936
_cell_length_a     10.50152
_cell_length_b     10.50152
_cell_length_c     10.50152
_cell_angle_alpha  40.79195
_cell_angle_beta   40.79195
_cell_angle_gamma  40.79195
_cell_volume       446.07185
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.66627 0.66627 0.66627 1.00000
  Tl2 Tl 0.33373 0.33373 0.33373 1.00000
  Tl3 Tl 0.88879 0.22589 0.53771 1.00000
  Tl4 Tl 0.22589 0.53771 0.88879 1.00000
  Tl5 Tl 0.53771 0.88879 0.22589 1.00000
  Tl6 Tl 0.11121 0.77411 0.46229 1.00000
  Tl7 Tl 0.77411 0.46229 0.11121 1.00000
  Tl8 Tl 0.46229 0.11121 0.77411 1.00000
  S1 S 0.24759 0.93683 0.64028 1.00000
  S2 S 0.93683 0.64028 0.24759 1.00000
  S3 S 0.64028 0.24759 0.93683 1.00000
  S4 S 0.75241 0.06317 0.35972 1.00000
  S5 S 0.06317 0.35972 0.75241 1.00000
  S6 S 0.35972 0.75241 0.06317 1.00000
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