material

TiNiO3

ID:

mp-853130

DOI:

10.17188/1309009


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
-2.477 eV

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

Energy Above Hull / Atom
0.014 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
4.93 g/cm3

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

Decomposes To
TiNiO3
Band Gap
2.588 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
R3c [161]
Hall
R 3 2"c
Point Group
3m
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 66.9
GaSb (mp-1156) <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> 0.005 66.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.009 66.9
Si (mp-149) <1 1 1> <0 0 1> 0.016 156.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.019 156.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.036 284.1
CdS (mp-672) <0 0 1> <0 0 1> 0.041 200.8
C (mp-66) <1 1 1> <0 0 1> 0.043 22.3
Ag (mp-124) <1 1 1> <0 0 1> 0.045 89.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.053 156.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.055 156.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.055 22.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.060 290.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.060 156.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.067 89.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.068 66.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.079 284.1
C (mp-66) <1 0 0> <0 0 1> 0.079 245.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.080 213.1
BN (mp-984) <1 0 0> <0 0 1> 0.081 156.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.084 66.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.094 356.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.094 284.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.098 71.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.104 142.1
AlN (mp-661) <1 0 0> <1 0 0> 0.106 142.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.109 156.1
Au (mp-81) <1 1 1> <0 0 1> 0.122 89.2
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.129 74.5
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.129 223.4
BN (mp-984) <1 1 0> <0 0 1> 0.141 66.9
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.146 125.0
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.146 223.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.147 290.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.152 200.8
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.154 71.0
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.154 123.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.163 356.9
Cu (mp-30) <1 1 1> <0 0 1> 0.166 22.3
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.174 223.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.176 213.1
BN (mp-984) <1 0 1> <0 0 1> 0.180 245.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.181 284.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.189 200.8
Mg (mp-153) <0 0 1> <0 0 1> 0.191 267.7
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.192 213.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.199 334.6
GaN (mp-804) <1 0 0> <0 0 1> 0.205 356.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
296 129 110 12 0 0
129 296 110 -12 -0 0
110 110 256 0 0 0
12 -12 0 61 0 -0
0 -0 0 0 61 12
0 0 0 -0 12 83
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.6 -1.3 -1.2 0 0
-1.6 4.6 -1.3 1.2 0 0
-1.3 -1.3 5 0 0 0
-1.2 1.2 0 17 0 0
0 0 0 0 17 -2.5
0 0 0 0 -2.5 12.3
Shear Modulus GV
74 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
170 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 -0.00000 -0.00000 0.36256 1.78063
1.78063 -1.78063 0.00000 0.36256 -0.00000 0.00000
0.36256 0.36256 1.87504 0.00000 -0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
2.54416 C/m2
Crystallographic Direction vmax
0.00000
-0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.19 -0.00 -0.00
-0.00 6.19 0.00
-0.00 0.00 5.35
Dielectric Tensor εij (total)
26.43 -0.00 -0.00
-0.00 26.43 0.00
-0.00 0.00 16.60
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.96
Polycrystalline dielectric constant εpoly
(total)
1.96
Refractive Index n
1.40
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2FeWO6 (mvc-5956) 0.2910 0.002 4
Mg2MoWO6 (mvc-5910) 0.3056 0.024 4
Mg2TiWO6 (mvc-5939) 0.3144 0.062 4
Mg2CrWO6 (mvc-5960) 0.3104 0.048 4
Li3Nb4FeO12 (mp-771984) 0.3268 0.041 4
Pm2S3 (mp-867180) 0.2971 0.000 2
V2O3 (mp-18937) 0.2979 0.012 2
Ca3N2 (mp-1047) 0.2904 0.014 2
Al2O3 (mp-1143) 0.2763 0.000 2
Fe2O3 (mp-24972) 0.2839 0.000 2
TiNiO3 (mp-18732) 0.1074 0.000 3
MnSnO3 (mp-25005) 0.1700 0.000 3
MgGeO3 (mp-3759) 0.1375 0.020 3
TiVO3 (mp-770602) 0.1425 0.000 3
MgFeO3 (mp-778717) 0.1555 0.064 3
Li4MnV2WO12 (mp-773239) 0.6411 0.091 5
Li4Mn2TeWO12 (mp-768044) 0.5823 0.059 5
Li4Fe2TeWO12 (mp-768021) 0.4618 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.5686 0.080 5
Li4V2CrTeO12 (mp-775632) 0.5963 0.103 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ti_pv Ni_pv O
Final Energy/Atom
-7.3201 eV
Corrected Energy
-81.7432 eV
-81.7432 eV = -73.2015 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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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)