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TlNi2S3

Alexandria ALEX

Alex-ID: agm005698034 · Space group: R-3m (#166)

Basic Information

Formula
TlNi2S3
Alex-ID
agm005698034
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
242.28
ų
Cell a
6.6922
Å
Cell b
6.6922
Å
Cell c
7.3450
Å
α angle
62.90
°
β angle
62.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlNi2S3
Tl
2.00 · 16.7%
Ni
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.7071
eV/atom
Corrected total energy
-61.1179
eV
Raw total energy
-57.1372
eV

Electronic Structure

Indirect band gap
0.6866
eV
Direct band gap
0.7179
eV
DOS at Fermi level
-0.2899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_24_spg166

Decomposition

TlNi2S3

Computed at

2023-08-25 04:23:57.087380

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: agm005698034).

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 agm005698034
data_agm005698034
_cell_length_a     6.69219
_cell_length_b     6.69219
_cell_length_c     7.34499
_cell_angle_alpha  62.89895
_cell_angle_beta   62.89895
_cell_angle_gamma  60.00001
_cell_volume       242.27751
_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
  Tl1 Tl 0.20638 0.20638 0.38087 1.00000
  Tl2 Tl 0.79362 0.79362 0.61913 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22978 0.71786 0.82258 1.00000
  S2 S 0.71786 0.22978 0.82258 1.00000
  S3 S 0.22978 0.22978 0.82258 1.00000
  S4 S 0.28214 0.77022 0.17742 1.00000
  S5 S 0.77022 0.28214 0.17742 1.00000
  S6 S 0.77022 0.77022 0.17742 1.00000
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