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K2Ti3NiO8

Alexandria ALEX

Alex-ID: agm040333041 · Space group: R3m (#160)

Basic Information

Formula
K2Ti3NiO8
Alex-ID
agm040333041
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
203.52
ų
Cell a
7.3765
Å
Cell b
7.3765
Å
Cell c
7.3765
Å
α angle
48.06
°
β angle
48.06
°
γ angle
48.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ti3NiO8
K
2.00 · 14.3%
Ti
3.00 · 21.4%
Ni
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-2.8094
eV/atom
Corrected total energy
-110.6703
eV
Raw total energy
-102.8880
eV

Electronic Structure

Indirect band gap
2.0582
eV
Direct band gap
2.3391
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C3D8_190_spg160

Decomposition

K2Ti2O5 Ti(NiO2)2 K2Ti6O13

Computed at

2024-12-09 07:23:42.609734

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: agm040333041).

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 agm040333041
data_agm040333041
_cell_length_a     7.37655
_cell_length_b     7.37655
_cell_length_c     7.37655
_cell_angle_alpha  48.06464
_cell_angle_beta   48.06464
_cell_angle_gamma  48.06464
_cell_volume       203.51967
_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 0.85940 0.85940 0.85940 1.00000
  K2 K 0.51008 0.51008 0.51008 1.00000
  Ti1 Ti 0.50928 0.50928 0.01279 1.00000
  Ti2 Ti 0.01279 0.50928 0.50928 1.00000
  Ti3 Ti 0.50928 0.01279 0.50928 1.00000
  Ni1 Ni 0.01725 0.01725 0.01725 1.00000
  O1 O 0.72952 0.72952 0.72952 1.00000
  O2 O 0.29036 0.29036 0.29036 1.00000
  O3 O 0.78479 0.30686 0.78479 1.00000
  O4 O 0.30686 0.78479 0.78479 1.00000
  O5 O 0.78479 0.78479 0.30686 1.00000
  O6 O 0.24185 0.24185 0.70836 1.00000
  O7 O 0.70836 0.24185 0.24185 1.00000
  O8 O 0.24185 0.70836 0.24185 1.00000
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