Navigation

HEAS Data Platform · Materials Science Database

Tb2Pr(TlS2)3

Alexandria ALEX

Alex-ID: agm035300082 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr(TlS2)3
Alex-ID
agm035300082
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.44
ų
Cell a
9.7886
Å
Cell b
9.7886
Å
Cell c
8.8875
Å
α angle
71.02
°
β angle
108.98
°
γ angle
155.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr(TlS2)3
Tb
2.00 · 16.7%
Pr
1.00 · 8.3%
Tl
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.8022
eV/atom
Corrected total energy
-67.5387
eV
Raw total energy
-63.5580
eV

Electronic Structure

Indirect band gap
1.8041
eV
Direct band gap
1.8608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrTlS2 TbTlS2

Computed at

2025-01-25 07:26:17

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: agm035300082).

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 agm035300082
data_agm035300082
_cell_length_a     9.78860
_cell_length_b     9.78860
_cell_length_c     8.88751
_cell_angle_alpha  71.02427
_cell_angle_beta   108.97573
_cell_angle_gamma  155.78159
_cell_volume       329.44469
_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 0.16830 0.83170 0.33561 1.00000
  Tb2 Tb 0.83170 0.16830 0.66439 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16792 0.83208 0.82889 1.00000
  Tl3 Tl 0.83208 0.16792 0.17111 1.00000
  S1 S 0.65965 0.34035 0.11757 1.00000
  S2 S 0.32175 0.67825 0.44588 1.00000
  S3 S 0.34035 0.65965 0.88243 1.00000
  S4 S 0.98554 0.01446 0.76819 1.00000
  S5 S 0.01446 0.98554 0.23181 1.00000
  S6 S 0.67825 0.32175 0.55412 1.00000
Get direct link