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Ac3Ti2NiO9

Alexandria ALEX

Alex-ID: agm045229082 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ac3Ti2NiO9
Alex-ID
agm045229082
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
192.76
ų
Cell a
5.6641
Å
Cell b
5.6641
Å
Cell c
6.9379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ti2NiO9
Ac
3.00 · 20.0%
Ti
2.00 · 13.3%
Ni
1.00 · 6.7%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-3.3426
eV/atom
Corrected total energy
-128.6615
eV
Raw total energy
-120.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
3.9530
Total magnetisation
3.0390
μB

Additional Information

Prototype ID

AB2C3D9_71_spg8

Decomposition

Ac2Ti2O7 Ac2TiO5 Ac2TiNiO6 Ni

Computed at

2024-10-28 15:35:53

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: agm045229082).

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 agm045229082
data_agm045229082
_cell_length_a     5.66408
_cell_length_b     5.66408
_cell_length_c     6.93789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.76014
_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
  Ac1 Ac 0.33333 0.66667 0.65538 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.66667 0.33333 0.34462 1.00000
  Ti1 Ti 0.33333 0.66667 0.16588 1.00000
  Ti2 Ti 0.66667 0.33333 0.83412 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  O1 O 0.83036 0.16964 0.67056 1.00000
  O2 O 0.83036 0.66073 0.67056 1.00000
  O3 O 0.33927 0.16964 0.67056 1.00000
  O4 O 0.66073 0.83036 0.32944 1.00000
  O5 O 0.16964 0.33927 0.32944 1.00000
  O6 O 0.16964 0.83036 0.32944 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
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