Navigation

HEAS Data Platform · Materials Science Database

Tb(BiS2)3

Alexandria ALEX

Alex-ID: agm003578422 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb(BiS2)3
Alex-ID
agm003578422
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
519.65
ų
Cell a
3.9863
Å
Cell b
11.6499
Å
Cell c
11.6345
Å
α angle
105.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(BiS2)3
Tb
2.00 · 10.0%
Bi
6.00 · 30.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.1764
eV/atom
Corrected total energy
-105.6081
eV
Raw total energy
-97.6465
eV

Electronic Structure

Indirect band gap
1.3265
eV
Direct band gap
1.3347
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_328_spg11

Decomposition

Tb2S3 Bi2S3

Computed at

2022-04-02 09:18:38.996139

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: agm003578422).

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 agm003578422
data_agm003578422
_cell_length_a     3.98631
_cell_length_b     11.64990
_cell_length_c     11.63447
_cell_angle_alpha  105.89450
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.64851
_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 0.75000 0.03777 0.68595 1.00000
  Tb2 Tb 0.25000 0.96223 0.31405 1.00000
  Bi1 Bi 0.75000 0.42697 0.83426 1.00000
  Bi2 Bi 0.25000 0.57303 0.16574 1.00000
  Bi3 Bi 0.75000 0.69922 0.48226 1.00000
  Bi4 Bi 0.25000 0.30078 0.51774 1.00000
  Bi5 Bi 0.75000 0.15317 0.09176 1.00000
  Bi6 Bi 0.25000 0.84683 0.90824 1.00000
  S1 S 0.75000 0.46213 0.61492 1.00000
  S2 S 0.25000 0.53787 0.38508 1.00000
  S3 S 0.75000 0.93299 0.11722 1.00000
  S4 S 0.25000 0.06701 0.88278 1.00000
  S5 S 0.75000 0.41447 0.09197 1.00000
  S6 S 0.25000 0.58553 0.90803 1.00000
  S7 S 0.75000 0.77112 0.28364 1.00000
  S8 S 0.25000 0.22888 0.71636 1.00000
  S9 S 0.75000 0.10150 0.46141 1.00000
  S10 S 0.25000 0.89850 0.53859 1.00000
  S11 S 0.75000 0.81146 0.75020 1.00000
  S12 S 0.25000 0.18854 0.24980 1.00000
Get direct link