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Tb6Hg2S3

Alexandria ALEX

Alex-ID: agm005603379 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Hg2S3
Alex-ID
agm005603379
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.28
ų
Cell a
6.7615
Å
Cell b
6.7588
Å
Cell c
7.5982
Å
α angle
81.20
°
β angle
72.20
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Hg2S3
Tb
6.00 · 54.5%
Hg
2.00 · 18.2%
S
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-1.3568
eV/atom
Corrected total energy
-55.8231
eV
Raw total energy
-53.8327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
6.2391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Tb2Hg Tb6HgS4 TbHg

Computed at

2023-06-12 23:44:58.735055

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: agm005603379).

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 agm005603379
data_agm005603379
_cell_length_a     6.76152
_cell_length_b     6.75876
_cell_length_c     7.59823
_cell_angle_alpha  81.20462
_cell_angle_beta   72.20046
_cell_angle_gamma  59.98652
_cell_volume       286.28121
_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 0.41180 0.67471 0.77466 1.00000
  Tb2 Tb 0.73195 0.00000 0.78698 1.00000
  Tb3 Tb 0.08650 0.32529 0.77466 1.00000
  Tb4 Tb 0.26805 0.00000 0.21302 1.00000
  Tb5 Tb 0.58820 0.32529 0.22534 1.00000
  Tb6 Tb 0.91350 0.67471 0.22534 1.00000
  Hg1 Hg 0.16074 0.67851 0.50000 1.00000
  Hg2 Hg 0.83926 0.32149 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.32699 0.34602 0.00000 1.00000
  S3 S 0.67301 0.65398 0.00000 1.00000
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