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Tb2Th2S5

Alexandria ALEX

Alex-ID: agm010056359 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Th2S5
Alex-ID
agm010056359
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.05
ų
Cell a
6.8542
Å
Cell b
6.8542
Å
Cell c
9.9868
Å
α angle
60.66
°
β angle
60.66
°
γ angle
33.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Th2S5
Tb
2.00 · 22.2%
Th
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-2.3105
eV/atom
Corrected total energy
-65.5413
eV
Raw total energy
-62.2240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1096
eV
DOS at Fermi level
3.7950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Th2S3 Tb5S6 TbTh4S5

Computed at

2024-04-06 15:06:46

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: agm010056359).

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 agm010056359
data_agm010056359
_cell_length_a     6.85425
_cell_length_b     6.85425
_cell_length_c     9.98683
_cell_angle_alpha  60.65571
_cell_angle_beta   60.65571
_cell_angle_gamma  33.77772
_cell_volume       224.04876
_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 0.59594 0.59594 0.09606 1.00000
  Tb2 Tb 0.40406 0.40406 0.90394 1.00000
  Th1 Th 0.79115 0.79115 0.29491 1.00000
  Th2 Th 0.20885 0.20885 0.70509 1.00000
  S1 S 0.60598 0.60598 0.60710 1.00000
  S2 S 0.39402 0.39402 0.39290 1.00000
  S3 S 0.81109 0.81109 0.80433 1.00000
  S4 S 0.18891 0.18891 0.19567 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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