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Tb5(TaS6)2

Alexandria ALEX

Alex-ID: agm005683060 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(TaS6)2
Alex-ID
agm005683060
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.95
ų
Cell a
6.9788
Å
Cell b
8.3472
Å
Cell c
8.7751
Å
α angle
105.45
°
β angle
90.00
°
γ angle
114.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(TaS6)2
Tb
5.00 · 26.3%
Ta
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-2.0990
eV/atom
Corrected total energy
-136.2768
eV
Raw total energy
-128.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

TaS2 TaS3 Tb2S3

Computed at

2023-06-26 10:16:59.120335

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: agm005683060).

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 agm005683060
data_agm005683060
_cell_length_a     6.97881
_cell_length_b     8.34724
_cell_length_c     8.77506
_cell_angle_alpha  105.45417
_cell_angle_beta   90.00000
_cell_angle_gamma  114.71035
_cell_volume       443.94652
_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 0.29621 0.59241 0.64060 1.00000
  Tb2 Tb 0.31405 0.62810 0.17009 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.68595 0.37190 0.82991 1.00000
  Tb5 Tb 0.70379 0.40759 0.35940 1.00000
  Ta1 Ta 0.75239 0.00000 0.00000 1.00000
  Ta2 Ta 0.24761 0.00000 0.00000 1.00000
  S1 S 0.99420 0.98840 0.19024 1.00000
  S2 S 0.08985 0.66396 0.91223 1.00000
  S3 S 0.57411 0.66396 0.91223 1.00000
  S4 S 0.10320 0.70292 0.43171 1.00000
  S5 S 0.59972 0.70292 0.43171 1.00000
  S6 S 0.49628 0.99256 0.79331 1.00000
  S7 S 0.50372 0.00744 0.20669 1.00000
  S8 S 0.89680 0.29708 0.56829 1.00000
  S9 S 0.40028 0.29708 0.56829 1.00000
  S10 S 0.91015 0.33604 0.08777 1.00000
  S11 S 0.42589 0.33604 0.08777 1.00000
  S12 S 0.00580 0.01160 0.80976 1.00000
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