material

TiNiO3

ID:

mp-18732

DOI:

10.17188/1193413


Tags: Nickel(II) titanate(IV) Nickel titanate Ilmenite

Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.492 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.95 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.887 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 66.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 66.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.005 66.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.006 66.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.009 66.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.011 283.2
Si (mp-149) <1 1 1> <0 0 1> 0.018 156.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.021 156.2
CdS (mp-672) <0 0 1> <0 0 1> 0.046 200.8
C (mp-66) <1 1 1> <0 0 1> 0.047 22.3
Ag (mp-124) <1 1 1> <0 0 1> 0.049 89.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.058 156.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.060 156.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.061 290.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.062 22.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.065 156.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.074 89.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.076 66.9
BN (mp-984) <1 0 0> <0 0 1> 0.085 156.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.085 283.2
C (mp-66) <1 0 0> <0 0 1> 0.088 245.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.093 66.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.098 356.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.107 70.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.118 156.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.125 283.2
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.132 74.2
Au (mp-81) <1 1 1> <0 0 1> 0.133 89.2
AlN (mp-661) <1 0 0> <1 0 0> 0.134 141.6
BN (mp-984) <1 1 0> <0 0 1> 0.140 66.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.140 212.4
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.141 124.6
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.143 70.8
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.143 122.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.145 290.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.168 356.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.168 200.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.177 141.6
Cu (mp-30) <1 1 1> <0 0 1> 0.181 22.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.191 222.7
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.192 222.7
BN (mp-984) <1 0 1> <0 0 1> 0.199 245.4
ZnO (mp-2133) <1 0 0> <1 0 1> 0.202 296.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.206 334.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.206 200.8
Mg (mp-153) <0 0 1> <0 0 1> 0.208 267.7
GaN (mp-804) <1 0 0> <0 0 1> 0.208 356.9
Si (mp-149) <1 1 0> <0 0 1> 0.214 334.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.225 212.4
SiC (mp-11714) <1 1 0> <0 0 1> 0.238 267.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
317 152 105 8 -6 0
152 317 105 -8 6 0
105 105 259 -0 -0 0
8 -8 -0 78 0 6
-6 6 -0 0 78 8
0 0 0 6 8 83
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.8 -1.1 -0.6 0.5 0
-1.8 4.4 -1.1 0.6 -0.5 0
-1.1 -1.1 4.7 0 0 0
-0.6 0.6 0 13 0 -0.9
0.5 -0.5 0 0 13 -1.2
0 0 0 -0.9 -1.2 12.2
Shear Modulus GV
83 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ti_pv Ni_pv O
Final Energy/Atom
-7.3341 eV
Corrected Energy
-81.8830 eV
-81.8830 eV = -73.3412 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33856
  • 171584
  • 38157
  • 15988
  • 33854
  • 33855

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)