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Tb6Ge2SbS3

Alexandria ALEX

Alex-ID: agm004595069 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Ge2SbS3
Alex-ID
agm004595069
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.36
ų
Cell a
4.1171
Å
Cell b
8.2105
Å
Cell c
9.1571
Å
α angle
102.26
°
β angle
102.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Ge2SbS3
Tb
6.00 · 50.0%
Ge
2.00 · 16.7%
Sb
1.00 · 8.3%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-1.6561
eV/atom
Corrected total energy
-73.4065
eV
Raw total energy
-71.4161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb3GeS2 Tb2GeS TbSb

Computed at

2022-06-29 22:41:59.817298

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: agm004595069).

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 agm004595069
data_agm004595069
_cell_length_a     4.11706
_cell_length_b     8.21047
_cell_length_c     9.15711
_cell_angle_alpha  102.26161
_cell_angle_beta   102.99118
_cell_angle_gamma  90.00000
_cell_volume       294.36362
_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 0.32742 0.90830 0.65485 1.00000
  Tb2 Tb 0.66787 0.58330 0.33574 1.00000
  Tb3 Tb 0.67258 0.09170 0.34515 1.00000
  Tb4 Tb 0.00191 0.26598 0.00382 1.00000
  Tb5 Tb 0.99809 0.73402 0.99618 1.00000
  Tb6 Tb 0.33213 0.41670 0.66426 1.00000
  Ge1 Ge 0.83319 0.66537 0.66638 1.00000
  Ge2 Ge 0.16681 0.33463 0.33362 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83466 0.16622 0.66933 1.00000
  S3 S 0.16534 0.83378 0.33067 1.00000
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