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Tb3InS2

Alexandria ALEX

Alex-ID: agm005804315 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3InS2
Alex-ID
agm005804315
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
293.67
ų
Cell a
4.9430
Å
Cell b
6.6819
Å
Cell c
9.5701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3InS2
Tb
6.00 · 50.0%
In
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
-1.4671
eV/atom
Corrected total energy
-67.4478
eV
Raw total energy
-64.7939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
6.8593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2210_spg63

Decomposition

TbIn TbS

Computed at

2023-08-25 03:19:13.059288

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: agm005804315).

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 agm005804315
data_agm005804315
_cell_length_a     4.94298
_cell_length_b     6.68195
_cell_length_c     9.57007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.70794
_cell_volume       293.67084
_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 0.63209 0.26417 0.05024 1.00000
  Tb2 Tb 0.10632 0.21263 0.75000 1.00000
  Tb3 Tb 0.63209 0.26417 0.44976 1.00000
  Tb4 Tb 0.89368 0.78737 0.25000 1.00000
  Tb5 Tb 0.36791 0.73583 0.94976 1.00000
  Tb6 Tb 0.36791 0.73583 0.55024 1.00000
  In1 In 0.22210 0.44419 0.25000 1.00000
  In2 In 0.77790 0.55581 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.46806 0.93612 0.25000 1.00000
  S4 S 0.53194 0.06388 0.75000 1.00000
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