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K2Ti3(NiS4)2

Alexandria ALEX

Alex-ID: agm009200993 · Space group: C2/m (#12)

Basic Information

Formula
K2Ti3(NiS4)2
Alex-ID
agm009200993
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.81
ų
Cell a
7.6545
Å
Cell b
7.6545
Å
Cell c
13.4769
Å
α angle
64.64
°
β angle
64.64
°
γ angle
26.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ti3(NiS4)2
K
2.00 · 13.3%
Ti
3.00 · 20.0%
Ni
2.00 · 13.3%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.5100
eV/atom
Corrected total energy
-93.1267
eV
Raw total energy
-87.8190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
9.5035
Total magnetisation
0.0190
μB

Additional Information

Prototype ID

A2B2C3D8_15_spg12

Decomposition

KTiNiS3 K(TiS2)4 NiS

Computed at

2024-03-08 08:01:44.983728

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: agm009200993).

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 agm009200993
data_agm009200993
_cell_length_a     7.65454
_cell_length_b     7.65454
_cell_length_c     13.47695
_cell_angle_alpha  64.64315
_cell_angle_beta   64.64315
_cell_angle_gamma  26.26255
_cell_volume       313.80649
_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
  K1 K 0.15355 0.15355 0.71494 1.00000
  K2 K 0.84645 0.84645 0.28506 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.16674 0.16674 0.12254 1.00000
  Ti3 Ti 0.83326 0.83326 0.87746 1.00000
  Ni1 Ni 0.56348 0.56348 0.30561 1.00000
  Ni2 Ni 0.43652 0.43652 0.69439 1.00000
  S1 S 0.15114 0.15114 0.31540 1.00000
  S2 S 0.84886 0.84886 0.68460 1.00000
  S3 S 0.20334 0.20334 0.92599 1.00000
  S4 S 0.79666 0.79666 0.07401 1.00000
  S5 S 0.54340 0.54340 0.15174 1.00000
  S6 S 0.45660 0.45660 0.84826 1.00000
  S7 S 0.41229 0.41229 0.44621 1.00000
  S8 S 0.58771 0.58771 0.55379 1.00000
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