material

TiNbO4

ID:

mp-755302

DOI:

10.17188/1289893


Material Details

Final Magnetic Moment
0.628 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
-3.178 eV

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

Energy Above Hull / Atom
0.042 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
4.42 g/cm3

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

Decomposes To
TiO2 + NbO2
Band Gap
0.000 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
I4m2 [119]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

Electronic Structure

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]
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.003 62.3
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.010 275.8
C (mp-48) <1 1 1> <1 0 1> 0.014 168.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.019 233.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.021 77.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.024 218.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.026 31.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.030 220.6
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.043 273.0
GaN (mp-804) <0 0 1> <0 0 1> 0.046 171.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.048 77.9
Au (mp-81) <1 0 0> <0 0 1> 0.051 140.3
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.057 210.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.059 156.0
BN (mp-984) <1 0 1> <0 0 1> 0.062 202.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.068 311.7
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.070 286.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.073 275.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.074 280.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.075 62.3
GaN (mp-804) <1 1 0> <1 0 1> 0.077 294.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.077 77.9
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.079 294.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.089 171.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.089 171.4
C (mp-48) <1 1 0> <1 0 1> 0.095 168.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.101 331.0
C (mp-48) <0 0 1> <1 1 0> 0.101 110.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.103 187.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.105 218.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.108 84.0
Mg (mp-153) <1 0 0> <0 0 1> 0.110 233.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.112 195.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.114 280.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.120 218.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.121 55.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.124 55.2
InP (mp-20351) <1 0 0> <0 0 1> 0.128 140.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.135 155.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.136 46.8
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.141 210.0
Ag (mp-124) <1 0 0> <0 0 1> 0.144 140.3
Ni (mp-23) <1 0 0> <0 0 1> 0.150 62.3
Mg (mp-153) <1 1 0> <1 0 1> 0.150 294.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.150 165.5
GaSe (mp-1943) <1 0 1> <1 0 0> 0.153 273.0
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.157 294.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.158 77.9
MgO (mp-1265) <1 1 1> <1 0 1> 0.171 126.0
Si (mp-149) <1 1 1> <0 0 1> 0.175 155.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
254 196 130 0 0 0
196 254 130 0 0 0
130 130 155 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
10.8 -6.5 -3.6 0 0 0
-6.5 10.8 -3.6 0 0 0
-3.6 -3.6 12.5 0 0 0
0 0 0 38.9 0 0
0 0 0 0 38.9 0
0 0 0 0 0 26.1
Shear Modulus GV
32 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrO4 (mp-771686) 0.0873 0.060 3
TiVO4 (mp-780818) 0.0896 0.095 3
TiFeO4 (mp-773534) 0.0126 0.087 3
CrSbO4 (mp-774153) 0.0714 0.067 3
MnSbO4 (mp-774143) 0.0842 0.052 3
LiFe5(OF2)4 (mp-782691) 0.4097 0.067 4
CaNiWO6 (mvc-14986) 0.5472 0.286 4
Ti2Mn3Cr3O16 (mp-771540) 0.5465 0.075 4
LiV(OF)2 (mp-764229) 0.5131 0.027 4
AlV(WO4)2 (mvc-704) 0.5547 0.021 4
FeO2 (mp-715178) 0.0941 0.144 2
IrO2 (mp-1014261) 0.0764 0.258 2
TiO2 (mp-390) 0.1060 0.006 2
CeSe2 (mp-1080295) 0.0771 0.120 2
TiO2 (mp-34688) 0.1133 0.015 2
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Nb_pv O
Final Energy/Atom
-8.9972 eV
Corrected Energy
-56.7927 eV
-56.7927 eV = -53.9835 eV (uncorrected energy) - 2.8092 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)