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HEAS Data Platform · Materials Science Database

Tl2NiS6

Alexandria ALEX

Alex-ID: agm005787147 · Space group: C2/m (#12)

Basic Information

Formula
Tl2NiS6
Alex-ID
agm005787147
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.40
ų
Cell a
4.8819
Å
Cell b
7.8882
Å
Cell c
7.8882
Å
α angle
69.95
°
β angle
62.14
°
γ angle
62.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2NiS6
Tl
2.00 · 22.2%
Ni
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.5839
eV/atom
Corrected total energy
-40.5358
eV
Raw total energy
-36.5550
eV

Electronic Structure

Indirect band gap
0.4122
eV
Direct band gap
0.6196
eV
DOS at Fermi level
0.1160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3266_spg12

Decomposition

TlNi2S3 Tl2S5 Ni3S4

Computed at

2023-07-09 17:22:59.600854

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: agm005787147).

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 agm005787147
data_agm005787147
_cell_length_a     4.88190
_cell_length_b     7.88818
_cell_length_c     7.88817
_cell_angle_alpha  69.94506
_cell_angle_beta   62.14153
_cell_angle_gamma  62.14205
_cell_volume       234.40385
_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 0.67507 0.76017 0.76016 1.00000
  Tl2 Tl 0.32493 0.23983 0.23984 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.07431 0.27898 0.93497 1.00000
  S2 S 0.92569 0.06503 0.72102 1.00000
  S3 S 0.92569 0.72102 0.06503 1.00000
  S4 S 0.50000 0.29944 0.70056 1.00000
  S5 S 0.07431 0.93497 0.27898 1.00000
  S6 S 0.50000 0.70056 0.29944 1.00000
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