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Tb5Gd3S8

Alexandria ALEX

Alex-ID: agm083307264 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb5Gd3S8
Alex-ID
agm083307264
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
346.20
ų
Cell a
7.8777
Å
Cell b
7.8777
Å
Cell c
7.8777
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Gd3S8
Tb
5.00 · 31.3%
Gd
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-2.3651
eV/atom
Corrected total energy
-136.2655
eV
Raw total energy
-130.9578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
8.8376
Total magnetisation
20.3252
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Tb4GdS5 TbGdS2

Computed at

2025-03-07 19:59:04

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: agm083307264).

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 agm083307264
data_agm083307264
_cell_length_a     7.87774
_cell_length_b     7.87774
_cell_length_c     7.87774
_cell_angle_alpha  60.06441
_cell_angle_beta   60.06441
_cell_angle_gamma  60.06441
_cell_volume       346.19774
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Gd1 Gd 0.00000 0.50000 0.00000 1.00000
  Gd2 Gd 0.50000 0.00000 0.00000 1.00000
  Gd3 Gd 0.00000 0.00000 0.50000 1.00000
  S1 S 0.24999 0.74857 0.24999 1.00000
  S2 S 0.75001 0.25143 0.75001 1.00000
  S3 S 0.74857 0.24999 0.24999 1.00000
  S4 S 0.25143 0.75001 0.75001 1.00000
  S5 S 0.24999 0.24999 0.74857 1.00000
  S6 S 0.75001 0.75001 0.25143 1.00000
  S7 S 0.25081 0.25081 0.25081 1.00000
  S8 S 0.74919 0.74919 0.74919 1.00000
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