material

TiV3O8

ID:

mp-755715


Material Details

Final Magnetic Moment
3.000 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
-2.712 eV

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

Energy Above Hull / Atom
0.029 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
3.76 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
0.507 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
Cm [8]
Hall
C 2y
Point Group
m
Crystal System
monoclinic

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]
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 173.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.008 370.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.009 173.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.010 96.8
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.018 222.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.022 197.7
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.022 231.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.025 173.0
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.027 175.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.027 197.7
C (mp-48) <0 0 1> <1 0 0> 0.030 74.1
BN (mp-984) <0 0 1> <1 0 0> 0.031 49.4
InAs (mp-20305) <1 1 1> <1 0 0> 0.039 197.7
AlN (mp-661) <1 0 0> <1 0 1> 0.048 233.7
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.049 197.7
Ni (mp-23) <1 1 1> <1 0 0> 0.057 148.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.061 321.2
AlN (mp-661) <0 0 1> <1 0 0> 0.071 222.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.072 123.5
CdS (mp-672) <0 0 1> <1 0 0> 0.073 197.7
SiC (mp-7631) <1 0 0> <1 0 1> 0.079 233.7
TiO2 (mp-390) <1 1 1> <1 1 -1> 0.082 268.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.083 123.5
BN (mp-984) <1 0 1> <0 1 1> 0.092 179.9
CdS (mp-672) <1 0 0> <1 0 -1> 0.095 319.1
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.106 116.9
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.112 162.0
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.113 233.7
SiO2 (mp-6930) <1 1 1> <1 0 -1> 0.114 319.1
Te2W (mp-22693) <1 0 0> <1 0 1> 0.114 292.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.122 74.1
Ni (mp-23) <1 1 0> <1 0 0> 0.125 173.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.126 173.0
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.138 173.0
NaCl (mp-22862) <1 1 0> <1 0 0> 0.150 321.2
TeO2 (mp-2125) <0 1 0> <1 0 -1> 0.158 136.8
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.175 182.3
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.179 308.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.185 321.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.190 98.8
TePb (mp-19717) <1 1 0> <1 0 0> 0.191 123.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.192 173.0
CdSe (mp-2691) <1 1 1> <1 0 0> 0.193 197.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.200 74.1
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.208 269.8
GaSe (mp-1943) <1 0 1> <1 0 -1> 0.219 136.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.223 173.0
CdS (mp-672) <1 0 1> <1 0 0> 0.225 321.2
CsI (mp-614603) <1 1 0> <1 0 1> 0.237 175.3
GaSb (mp-1156) <1 1 1> <1 0 0> 0.242 197.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbV3O8 (mp-776485) 0.2565 0.020 3
V3FeO8 (mp-766844) 0.3618 0.306 3
V3SnO8 (mp-778681) 0.3899 0.070 3
Ti4Bi2O11 (mp-559154) 0.4079 0.005 3
MnV3O8 (mp-776217) 0.3857 0.057 3
Li2VOF4 (mp-780857) 0.6413 0.000 4
LiV2(OF)3 (mp-779825) 0.6260 0.100 4
LiV2(OF)3 (mp-779071) 0.6330 0.117 4
Li2VOF4 (mp-764695) 0.6770 0.009 4
Li2V4O5F8 (mp-764711) 0.4540 0.073 4
V6O13 (mp-714921) 0.3842 0.064 2
ZrO2 (mp-755769) 0.3572 0.052 2
TiO2 (mp-554278) 0.2976 0.000 2
VO2 (mp-561637) 0.3056 0.020 2
V6O13 (mp-870306) 0.3964 0.051 2
Hg12SbBr(ClO3)2 (mp-642625) 0.7364 0.032 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

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
-8.0508 eV
Corrected Energy
-107.2740 eV
-107.2740 eV = -96.6097 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 5.0460 eV (MP Advanced 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)