Navigation

HEAS Data Platform · Materials Science Database

Tb3ZrTl3S8

Alexandria ALEX

Alex-ID: agm044371816 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb3ZrTl3S8
Alex-ID
agm044371816
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.83
ų
Cell a
8.8648
Å
Cell b
8.8648
Å
Cell c
8.8648
Å
α angle
53.17
°
β angle
53.17
°
γ angle
53.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ZrTl3S8
Tb
3.00 · 20.0%
Zr
1.00 · 6.7%
Tl
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8558
eV/atom
Corrected total energy
-90.4009
eV
Raw total energy
-85.0932
eV

Electronic Structure

Indirect band gap
1.0897
eV
Direct band gap
1.0897
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tb3ZrTl3S8

Computed at

2024-12-23 22:40:00

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: agm044371816).

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 agm044371816
data_agm044371816
_cell_length_a     8.86482
_cell_length_b     8.86482
_cell_length_c     8.86482
_cell_angle_alpha  53.17375
_cell_angle_beta   53.17375
_cell_angle_gamma  53.17375
_cell_volume       413.82997
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  S1 S 0.26703 0.26703 0.26703 1.00000
  S2 S 0.73297 0.73297 0.73297 1.00000
  S3 S 0.77793 0.77793 0.25197 1.00000
  S4 S 0.22207 0.22207 0.74803 1.00000
  S5 S 0.25197 0.77793 0.77793 1.00000
  S6 S 0.74803 0.22207 0.22207 1.00000
  S7 S 0.77793 0.25197 0.77793 1.00000
  S8 S 0.22207 0.74803 0.22207 1.00000
Get direct link