Navigation

HEAS Data Platform · Materials Science Database

Tb8GeS5

Alexandria ALEX

Alex-ID: agm006116543 · Space group: I-4 (#82)

Basic Information

Formula
Tb8GeS5
Alex-ID
agm006116543
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
333.61
ų
Cell a
7.6565
Å
Cell b
7.6565
Å
Cell c
7.6565
Å
α angle
103.75
°
β angle
103.75
°
γ angle
121.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8GeS5
Tb
8.00 · 57.1%
Ge
1.00 · 7.1%
S
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-1.7051
eV/atom
Corrected total energy
-86.1845
eV
Raw total energy
-82.8672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_140_spg82

Decomposition

Tb4GeS3 Tb6S5 Tb

Computed at

2023-08-11 07:57:00.167013

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: agm006116543).

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 agm006116543
data_agm006116543
_cell_length_a     7.65649
_cell_length_b     7.65649
_cell_length_c     7.65649
_cell_angle_alpha  103.74681
_cell_angle_beta   103.74680
_cell_angle_gamma  121.65052
_cell_volume       333.60795
_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 0.06652 0.81366 0.16637 1.00000
  Tb2 Tb 0.18634 0.35271 0.25286 1.00000
  Tb3 Tb 0.64402 0.89396 0.33488 1.00000
  Tb4 Tb 0.10604 0.44093 0.75007 1.00000
  Tb5 Tb 0.69086 0.35598 0.24993 1.00000
  Tb6 Tb 0.09985 0.93348 0.74714 1.00000
  Tb7 Tb 0.64729 0.90015 0.83363 1.00000
  Tb8 Tb 0.55907 0.30914 0.66512 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  S1 S 0.87512 0.35653 0.97857 1.00000
  S2 S 0.64347 0.62204 0.51859 1.00000
  S3 S 0.37796 0.89655 0.02143 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.10345 0.12488 0.48141 1.00000
Get direct link