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HfTi(NiO3)2

Alexandria ALEX

Alex-ID: agm062024977 · Space group: R3 (#146)

Basic Information

Formula
HfTi(NiO3)2
Alex-ID
agm062024977
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
108.85
ų
Cell a
5.5748
Å
Cell b
5.5748
Å
Cell c
5.5748
Å
α angle
55.20
°
β angle
55.20
°
γ angle
55.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi(NiO3)2
Hf
1.00 · 10.0%
Ti
1.00 · 10.0%
Ni
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-2.5900
eV/atom
Corrected total energy
-85.0651
eV
Raw total energy
-76.5234
eV

Electronic Structure

Indirect band gap
2.8130
eV
Direct band gap
2.9500
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_238_spg12

Decomposition

Ti(NiO2)2 HfO2

Computed at

2024-10-28 14:59:29

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: agm062024977).

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 agm062024977
data_agm062024977
_cell_length_a     5.57481
_cell_length_b     5.57481
_cell_length_c     5.57481
_cell_angle_alpha  55.20280
_cell_angle_beta   55.20280
_cell_angle_gamma  55.20280
_cell_volume       108.84805
_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
  Hf1 Hf 0.31308 0.31308 0.31308 1.00000
  Ti1 Ti 0.81259 0.81259 0.81259 1.00000
  Ni1 Ni 0.51985 0.51985 0.51985 1.00000
  Ni2 Ni 0.01756 0.01756 0.01756 1.00000
  O1 O 0.92324 0.61175 0.20936 1.00000
  O2 O 0.61175 0.20936 0.92324 1.00000
  O3 O 0.20936 0.92324 0.61175 1.00000
  O4 O 0.09306 0.44199 0.71912 1.00000
  O5 O 0.44199 0.71912 0.09306 1.00000
  O6 O 0.71912 0.09306 0.44199 1.00000
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