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LaTb2(TlS2)3

Alexandria ALEX

Alex-ID: agm034890467 · Space group: C2/m (#12)

Basic Information

Formula
LaTb2(TlS2)3
Alex-ID
agm034890467
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.38
ų
Cell a
9.7966
Å
Cell b
9.7966
Å
Cell c
8.8902
Å
α angle
71.50
°
β angle
108.50
°
γ angle
155.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2(TlS2)3
La
1.00 · 8.3%
Tb
2.00 · 16.7%
Tl
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.8290
eV/atom
Corrected total energy
-68.0031
eV
Raw total energy
-64.0224
eV

Electronic Structure

Indirect band gap
1.9201
eV
Direct band gap
2.0007
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

LaTlS2 TbTlS2

Computed at

2025-02-13 09:45:58

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: agm034890467).

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 agm034890467
data_agm034890467
_cell_length_a     9.79661
_cell_length_b     9.79661
_cell_length_c     8.89025
_cell_angle_alpha  71.50266
_cell_angle_beta   108.49734
_cell_angle_gamma  155.67900
_cell_volume       332.38014
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.16902 0.83098 0.33684 1.00000
  Tb2 Tb 0.83098 0.16902 0.66316 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16872 0.83128 0.82778 1.00000
  Tl3 Tl 0.83128 0.16872 0.17222 1.00000
  S1 S 0.66055 0.33945 0.11986 1.00000
  S2 S 0.32175 0.67825 0.44547 1.00000
  S3 S 0.33945 0.66055 0.88014 1.00000
  S4 S 0.98407 0.01593 0.76677 1.00000
  S5 S 0.01593 0.98407 0.23323 1.00000
  S6 S 0.67825 0.32175 0.55453 1.00000
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