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Tb2ThS3

Alexandria ALEX

Alex-ID: agm017306358 · Space group: C2/m (#12)

Basic Information

Formula
Tb2ThS3
Alex-ID
agm017306358
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.96
ų
Cell a
6.8341
Å
Cell b
6.8341
Å
Cell c
6.9241
Å
α angle
80.50
°
β angle
99.50
°
γ angle
60.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ThS3
Tb
4.00 · 33.3%
Th
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-2.2661
eV/atom
Corrected total energy
-85.3317
eV
Raw total energy
-81.3509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
6.2457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

TbTh3S4 Tb4ThS5

Computed at

2025-04-15 10:11:00

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: agm017306358).

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 agm017306358
data_agm017306358
_cell_length_a     6.83409
_cell_length_b     6.83409
_cell_length_c     6.92413
_cell_angle_alpha  80.50012
_cell_angle_beta   99.49988
_cell_angle_gamma  60.18975
_cell_volume       264.96258
_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 0.00000 0.50000 1.00000
  Tb3 Tb 0.83303 0.83303 0.00000 1.00000
  Tb4 Tb 0.16697 0.16697 0.00000 1.00000
  Th1 Th 0.66693 0.66693 0.50000 1.00000
  Th2 Th 0.33307 0.33307 0.50000 1.00000
  S1 S 0.75826 0.24174 0.75840 1.00000
  S2 S 0.24174 0.75826 0.24160 1.00000
  S3 S 0.08619 0.58596 0.75851 1.00000
  S4 S 0.41404 0.91381 0.75851 1.00000
  S5 S 0.58596 0.08619 0.24149 1.00000
  S6 S 0.91381 0.41404 0.24149 1.00000
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