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TmBiS3

Alexandria ALEX

Alex-ID: agm003722652 · Space group: P-6c2 (#188)

Basic Information

Formula
TmBiS3
Alex-ID
agm003722652
Elements
3
Sites
10
Space group
P-6c2 (#188)
Crystal system
hexagonal
Volume
282.23
ų
Cell a
6.9612
Å
Cell b
6.8422
Å
Cell c
6.8422
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmBiS3
Tm
2.00 · 20.0%
Bi
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-1.4752
eV/atom
Corrected total energy
-56.2218
eV
Raw total energy
-52.2410
eV

Electronic Structure

Indirect band gap
1.7963
eV
Direct band gap
1.8417
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_210_spg188

Decomposition

Tm2S3 Bi2S3

Computed at

2022-04-18 01:07:11.357191

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: agm003722652).

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 agm003722652
data_agm003722652
_cell_length_a     6.96117
_cell_length_b     6.84215
_cell_length_c     6.84215
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.22713
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.66667 0.33333 1.00000
  Bi2 Bi 0.00000 0.66667 0.33333 1.00000
  S1 S 0.75000 0.31914 0.29306 1.00000
  S2 S 0.75000 0.97392 0.68086 1.00000
  S3 S 0.75000 0.70694 0.02608 1.00000
  S4 S 0.25000 0.70694 0.68086 1.00000
  S5 S 0.25000 0.31914 0.02608 1.00000
  S6 S 0.25000 0.97392 0.29306 1.00000
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