Navigation

HEAS Data Platform · Materials Science Database

Tb3GaS2

Alexandria ALEX

Alex-ID: agm015198243 · Space group: C2/c (#15)

Basic Information

Formula
Tb3GaS2
Alex-ID
agm015198243
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
275.14
ų
Cell a
6.9718
Å
Cell b
6.9718
Å
Cell c
6.8916
Å
α angle
80.28
°
β angle
99.72
°
γ angle
60.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3GaS2
Tb
6.00 · 50.0%
Ga
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-1.7664
eV/atom
Corrected total energy
-71.5589
eV
Raw total energy
-68.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
3.3397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

Tb2GaS Tb4GaS3

Computed at

2025-04-14 08:50:15

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: agm015198243).

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 agm015198243
data_agm015198243
_cell_length_a     6.97180
_cell_length_b     6.97180
_cell_length_c     6.89157
_cell_angle_alpha  80.28430
_cell_angle_beta   99.71570
_cell_angle_gamma  60.63774
_cell_volume       275.14371
_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 0.15464 0.67256 0.50039 1.00000
  Tb2 Tb 0.32744 0.84536 0.00039 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.84536 0.32744 0.49961 1.00000
  Tb5 Tb 0.00000 0.50000 0.00000 1.00000
  Tb6 Tb 0.67256 0.15464 0.99961 1.00000
  Ga1 Ga 0.58207 0.58207 0.75000 1.00000
  Ga2 Ga 0.41793 0.41793 0.25000 1.00000
  S1 S 0.91708 0.91708 0.75000 1.00000
  S2 S 0.24907 0.24907 0.75000 1.00000
  S3 S 0.08292 0.08292 0.25000 1.00000
  S4 S 0.75093 0.75093 0.25000 1.00000
Get direct link