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KTi3(NiS4)2

Alexandria ALEX

Alex-ID: agm011659596 · Space group: C2/m (#12)

Basic Information

Formula
KTi3(NiS4)2
Alex-ID
agm011659596
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.77
ų
Cell a
8.9273
Å
Cell b
8.9273
Å
Cell c
8.8438
Å
α angle
74.01
°
β angle
74.01
°
γ angle
22.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTi3(NiS4)2
K
1.00 · 7.1%
Ti
3.00 · 21.4%
Ni
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-1.4046
eV/atom
Corrected total energy
-89.0387
eV
Raw total energy
-83.7310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.6417
Total magnetisation
1.4849
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

KTiNiS3 K(TiS2)4 NiS

Computed at

2024-04-24 11:31:53.657457

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: agm011659596).

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 agm011659596
data_agm011659596
_cell_length_a     8.92729
_cell_length_b     8.92729
_cell_length_c     8.84378
_cell_angle_alpha  74.01173
_cell_angle_beta   74.01173
_cell_angle_gamma  22.21537
_cell_volume       255.77031
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.16695 0.16695 0.01006 1.00000
  Ti2 Ti 0.83305 0.83305 0.98994 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.20512 0.20512 0.65946 1.00000
  Ni2 Ni 0.79488 0.79488 0.34054 1.00000
  S1 S 0.08019 0.08019 0.83527 1.00000
  S2 S 0.32592 0.32592 0.48355 1.00000
  S3 S 0.25649 0.25649 0.17182 1.00000
  S4 S 0.41440 0.41440 0.82242 1.00000
  S5 S 0.58560 0.58560 0.17758 1.00000
  S6 S 0.91981 0.91981 0.16473 1.00000
  S7 S 0.74351 0.74351 0.82818 1.00000
  S8 S 0.67408 0.67408 0.51645 1.00000
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