Navigation

HEAS Data Platform · Materials Science Database

Ti3Ni3O

Alexandria ALEX

Alex-ID: agm005269568 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ti3Ni3O
Alex-ID
agm005269568
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
353.80
ų
Cell a
7.9389
Å
Cell b
7.9389
Å
Cell c
7.9389
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ni3O
Ti
12.00 · 42.9%
Ni
12.00 · 42.9%
O
4.00 · 14.3%

Energy & Stability

Energy above hull
1.1035
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-185.4026
eV
Raw total energy
-156.6254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1689
Total magnetisation
8.7397
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

Ti2O TiNi3

Computed at

2023-05-12 05:43:28.007529

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: agm005269568).

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 agm005269568
data_agm005269568
_cell_length_a     7.93885
_cell_length_b     7.93885
_cell_length_c     7.93885
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       353.80051
_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
  Ti1 Ti 0.18638 0.18638 0.81362 1.00000
  Ti2 Ti 0.06362 0.43638 0.06362 1.00000
  Ti3 Ti 0.43638 0.06362 0.43638 1.00000
  Ti4 Ti 0.43638 0.43638 0.06362 1.00000
  Ti5 Ti 0.43638 0.06362 0.06362 1.00000
  Ti6 Ti 0.06362 0.43638 0.43638 1.00000
  Ti7 Ti 0.81362 0.18638 0.18638 1.00000
  Ti8 Ti 0.18638 0.81362 0.18638 1.00000
  Ti9 Ti 0.81362 0.18638 0.81362 1.00000
  Ti10 Ti 0.18638 0.81362 0.81362 1.00000
  Ti11 Ti 0.06362 0.06362 0.43638 1.00000
  Ti12 Ti 0.81362 0.81362 0.18638 1.00000
  Ni1 Ni 0.62500 0.62500 0.62500 1.00000
  Ni2 Ni 0.62500 0.12500 0.62500 1.00000
  Ni3 Ni 0.62500 0.62500 0.12500 1.00000
  Ni4 Ni 0.12500 0.62500 0.62500 1.00000
  Ni5 Ni 0.83799 0.83799 0.83799 1.00000
  Ni6 Ni 0.41201 0.76397 0.41201 1.00000
  Ni7 Ni 0.41201 0.41201 0.76397 1.00000
  Ni8 Ni 0.76397 0.41201 0.41201 1.00000
  Ni9 Ni 0.83799 0.83799 0.48603 1.00000
  Ni10 Ni 0.48603 0.83799 0.83799 1.00000
  Ni11 Ni 0.83799 0.48603 0.83799 1.00000
  Ni12 Ni 0.41201 0.41201 0.41201 1.00000
  O1 O 0.12500 0.12500 0.12500 1.00000
  O2 O 0.12500 0.62500 0.12500 1.00000
  O3 O 0.12500 0.12500 0.62500 1.00000
  O4 O 0.62500 0.12500 0.12500 1.00000
Get direct link