Navigation

HEAS Data Platform · Materials Science Database

TbTl2BS4

Alexandria ALEX

Alex-ID: agm004869403 · Space group: C2/c (#15)

Basic Information

Formula
TbTl2BS4
Alex-ID
agm004869403
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
473.13
ų
Cell a
8.7112
Å
Cell b
8.7112
Å
Cell c
8.0150
Å
α angle
113.07
°
β angle
113.07
°
γ angle
100.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTl2BS4
Tb
2.00 · 12.5%
Tl
4.00 · 25.0%
B
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2978
eV/atom
Formation energy
-1.0113
eV/atom
Corrected total energy
-81.2849
eV
Raw total energy
-75.9772
eV

Electronic Structure

Indirect band gap
0.7655
eV
Direct band gap
1.1138
eV
DOS at Fermi level
-0.0421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

TbTlS2 TlBS2

Computed at

2022-07-17 22:37:37.559619

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: agm004869403).

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 agm004869403
data_agm004869403
_cell_length_a     8.71123
_cell_length_b     8.71124
_cell_length_c     8.01500
_cell_angle_alpha  113.07108
_cell_angle_beta   113.07119
_cell_angle_gamma  100.37729
_cell_volume       473.12542
_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 0.50000 0.00001 1.00000
  Tb2 Tb 1.00000 0.50000 0.49999 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 1.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  B2 B 0.99999 0.00000 1.00000 1.00000
  S1 S 0.22701 0.67807 0.92958 1.00000
  S2 S 0.82192 0.27300 0.57042 1.00000
  S3 S 0.17807 0.72699 0.42958 1.00000
  S4 S 0.77301 0.32193 0.07042 1.00000
  S5 S 0.87931 0.84565 0.02628 1.00000
  S6 S 0.65434 0.62069 0.47372 1.00000
  S7 S 0.34565 0.37931 0.52628 1.00000
  S8 S 0.12069 0.15435 0.97372 1.00000
Get direct link