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Tb8Ag6S

Alexandria ALEX

Alex-ID: agm072675868 · Space group: R-3 (#148)

Basic Information

Formula
Tb8Ag6S
Alex-ID
agm072675868
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
404.27
ų
Cell a
7.6799
Å
Cell b
7.6799
Å
Cell c
7.6799
Å
α angle
73.15
°
β angle
73.15
°
γ angle
73.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Ag6S
Tb
8.00 · 53.3%
Ag
6.00 · 40.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.4099
eV/atom
Corrected total energy
-64.4418
eV
Raw total energy
-63.7783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Tb6AgS4 TbAg Tb

Computed at

2024-10-07 08:58:21.525755

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: agm072675868).

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 agm072675868
data_agm072675868
_cell_length_a     7.67988
_cell_length_b     7.67988
_cell_length_c     7.67988
_cell_angle_alpha  73.14595
_cell_angle_beta   73.14595
_cell_angle_gamma  73.14595
_cell_volume       404.27078
_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 0.31408 0.31408 0.31408 1.00000
  Tb2 Tb 0.68592 0.68592 0.68592 1.00000
  Tb3 Tb 0.84183 0.10374 0.33565 1.00000
  Tb4 Tb 0.33565 0.84183 0.10374 1.00000
  Tb5 Tb 0.10374 0.33565 0.84183 1.00000
  Tb6 Tb 0.15817 0.89626 0.66435 1.00000
  Tb7 Tb 0.66435 0.15817 0.89626 1.00000
  Tb8 Tb 0.89626 0.66435 0.15817 1.00000
  Ag1 Ag 0.07610 0.66477 0.46374 1.00000
  Ag2 Ag 0.46374 0.07610 0.66477 1.00000
  Ag3 Ag 0.66477 0.46374 0.07610 1.00000
  Ag4 Ag 0.92390 0.33523 0.53626 1.00000
  Ag5 Ag 0.53626 0.92390 0.33523 1.00000
  Ag6 Ag 0.33523 0.53626 0.92390 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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