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TbS5

Alexandria ALEX

Alex-ID: agm033101714 · Space group: P1 (#1)

Basic Information

Formula
TbS5
Alex-ID
agm033101714
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.28
ų
Cell a
4.3847
Å
Cell b
5.2152
Å
Cell c
8.5077
Å
α angle
74.90
°
β angle
80.85
°
γ angle
52.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbS5
Tb
1.00 · 16.7%
S
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-1.2208
eV/atom
Corrected total energy
-32.5941
eV
Raw total energy
-29.2768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_38_spg12

Decomposition

Tb10S19 TbS18

Computed at

2025-01-29 14:46:42

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: agm033101714).

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 agm033101714
data_agm033101714
_cell_length_a     4.38474
_cell_length_b     5.21523
_cell_length_c     8.50765
_cell_angle_alpha  74.89971
_cell_angle_beta   80.84710
_cell_angle_gamma  52.63070
_cell_volume       149.27627
_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 0.42512 0.60277 0.97160 1.00000
  S1 S 0.88844 0.96199 0.18868 1.00000
  S2 S 0.20662 0.26397 0.61170 1.00000
  S3 S 0.22003 0.25676 0.85944 1.00000
  S4 S 0.90637 0.55741 0.18705 1.00000
  S5 S 0.37122 0.81104 0.61893 1.00000
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