material

TiVO4

ID:

mp-761341

DOI:

10.17188/1291837


Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
AFM
Formation Energy / Atom
-2.961 eV

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

Energy Above Hull / Atom
0.030 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
4.29 g/cm3

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

Decomposes To
VO2 + TiO2
Band Gap
1.208 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
I41md [109]
Hall
I 4bw 2
Point Group
m
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

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

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]
GaN (mp-804) <1 1 1> <1 1 0> 0.009 275.5
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.012 155.9
Ni (mp-23) <1 0 0> <0 0 1> 0.020 210.3
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.022 272.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.029 210.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.045 336.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.045 336.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.060 210.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.061 84.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.062 220.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.076 210.3
BN (mp-984) <0 0 1> <1 0 1> 0.083 114.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.086 194.8
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.090 138.6
Cu (mp-30) <1 0 0> <0 0 1> 0.090 168.2
Cu (mp-30) <1 1 1> <1 0 0> 0.093 272.8
AlN (mp-661) <0 0 1> <1 0 0> 0.095 194.8
C (mp-66) <1 0 0> <0 0 1> 0.124 168.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.127 350.7
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.128 220.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.129 311.7
Ge (mp-32) <1 0 0> <0 0 1> 0.131 168.2
C (mp-48) <0 0 1> <1 0 0> 0.137 311.7
Ni (mp-23) <1 1 0> <1 0 0> 0.146 155.9
GaN (mp-804) <0 0 1> <1 0 1> 0.150 286.7
ZnO (mp-2133) <1 0 1> <1 1 0> 0.153 220.4
CdS (mp-672) <1 1 1> <0 0 1> 0.159 210.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.160 350.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.163 155.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.175 330.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.189 311.7
Mg (mp-153) <1 1 1> <1 1 0> 0.189 275.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.194 55.1
TiO2 (mp-390) <0 0 1> <1 1 0> 0.212 220.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.223 210.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.224 286.7
Cu (mp-30) <1 1 0> <1 1 1> 0.232 277.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.234 168.2
SiC (mp-7631) <1 0 0> <1 1 1> 0.238 138.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.292 126.2
SiC (mp-11714) <1 0 1> <1 0 1> 0.294 229.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.296 210.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.308 39.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.313 168.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.319 172.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.328 77.9
AlN (mp-661) <1 0 0> <1 1 0> 0.329 110.2
PbS (mp-21276) <1 0 0> <1 1 0> 0.332 110.2
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.338 330.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.345 350.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
394 164 164 0 0 0
164 458 23 0 0 0
164 23 458 0 0 0
0 0 0 54 0 0
0 0 0 0 111 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.2 -1.2 0 0 0
-1.2 2.6 0.3 0 0 0
-1.2 0.3 2.6 0 0 0
0 0 0 18.5 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Shear Modulus GV
119 GPa
Bulk Modulus KV
224 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
221 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
223 GPa
Elastic Anisotropy
1.09
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-2.90685 -0.78348 -0.78348 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.02028
0.00000 0.00000 0.00000 0.00000 -0.02028 0.00000
Piezoelectric Modulus ‖eijmax
3.11086 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.13 0.00 0.00
0.00 8.84 0.00
0.00 0.00 8.84
Dielectric Tensor εij (total)
130.72 0.00 0.00
0.00 27.47 0.00
0.00 0.00 27.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.94
Polycrystalline dielectric constant εpoly
(total)
61.89
Refractive Index n
2.99
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrO4 (mp-765437) 0.0803 0.006 3
TaFeO4 (mp-761390) 0.0903 0.019 3
Ga2WO6 (mp-770737) 0.0986 0.043 3
CrGaO4 (mp-770485) 0.0974 0.107 3
TaCrO4 (mp-766842) 0.0770 0.000 3
Ta2CrNO5 (mp-782717) 0.1847 0.066 4
LiFe3(OF3)2 (mp-779990) 0.2010 0.007 4
LiV3(OF3)2 (mp-868491) 0.1958 0.000 4
Ta2CrNO5 (mp-849938) 0.1935 0.069 4
Ta2CrNO5 (mp-849504) 0.1459 0.063 4
VO2 (mp-19094) 0.1119 0.000 2
VO2 (mp-714875) 0.1367 0.000 2
VO2 (mp-715552) 0.1431 0.000 2
MoO2 (mp-715476) 0.1114 0.000 2
WO2 (mp-715508) 0.1030 0.000 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Ti_pv V_pv O
Final Energy/Atom
-8.3479 eV
Corrected Energy
-218.1420 eV
Uncorrected energy = -200.3500 eV Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV Corrected energy = -218.1420 eV

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)