material

TiVO4

ID:

mp-690490

DOI:

10.17188/1284496


Material Details

Final Magnetic Moment
1.000 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
-2.974 eV

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

Energy Above Hull / Atom
0.032 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
TiO2 + VO2
Band Gap
0.993 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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.009 220.2
Mg (mp-153) <1 1 1> <1 1 1> 0.026 150.7
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.031 251.1
Ni (mp-23) <1 0 0> <0 0 1> 0.035 210.1
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.035 192.7
SrTiO3 (mp-4651) <1 1 1> <0 1 1> 0.036 138.8
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.040 97.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.042 210.1
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.042 251.1
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.057 310.6
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.060 155.3
GaN (mp-804) <1 0 0> <0 1 0> 0.063 135.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.067 330.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.073 220.2
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 0.081 231.4
GaN (mp-804) <1 0 1> <0 1 1> 0.084 231.4
CdS (mp-672) <1 1 1> <0 0 1> 0.085 210.1
CsI (mp-614603) <1 1 0> <0 1 0> 0.096 174.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.099 210.1
CsI (mp-614603) <1 0 0> <0 1 0> 0.104 310.6
PbSe (mp-2201) <1 1 0> <0 1 0> 0.105 330.0
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.107 357.9
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.117 220.2
C (mp-66) <1 0 0> <0 0 1> 0.124 168.0
GaSb (mp-1156) <1 1 0> <0 1 0> 0.127 330.0
MgO (mp-1265) <1 1 1> <0 1 0> 0.128 155.3
Ge (mp-32) <1 0 0> <0 0 1> 0.130 168.0
Cu (mp-30) <1 0 0> <0 0 1> 0.132 168.0
LiF (mp-1138) <1 1 0> <0 1 0> 0.133 213.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.136 220.2
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.138 310.6
KCl (mp-23193) <1 1 0> <0 1 0> 0.142 58.2
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.148 174.7
CdSe (mp-2691) <1 1 0> <0 1 0> 0.153 330.0
Cu (mp-30) <1 1 1> <0 1 0> 0.153 291.2
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.161 323.9
C (mp-66) <1 1 1> <0 1 0> 0.168 291.2
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.172 247.8
Al (mp-134) <1 0 0> <1 1 0> 0.174 82.6
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.175 138.8
GaN (mp-804) <1 1 1> <1 1 1> 0.180 150.7
MgO (mp-1265) <1 0 0> <1 1 0> 0.181 55.1
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.183 213.5
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.185 323.9
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.186 138.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.190 220.2
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.196 291.2
MgO (mp-1265) <1 1 0> <0 1 0> 0.198 77.6
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.199 247.8
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.208 252.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
458 18 166 0 0 0
18 453 164 0 0 0
166 164 439 0 0 0
0 0 0 117 0 0
0 0 0 0 124 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
2.6 0.3 -1.1 0 0 0
0.3 2.6 -1.1 0 0 0
-1.1 -1.1 3.1 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.1 0
0 0 0 0 0 19
Shear Modulus GV
125 GPa
Bulk Modulus KV
227 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
222 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
1.19
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrO4 (mp-690470) 0.0861 0.047 3
LiV2F6 (mp-559701) 0.0794 0.000 3
Ga2TeO6 (mp-28931) 0.0816 0.000 3
TaAlO4 (mp-675172) 0.0953 0.080 3
Cr2TeO6 (mp-24917) 0.1104 0.000 3
Ta2CrNO5 (mp-782717) 0.1963 0.075 4
LiFe3(OF3)2 (mp-779990) 0.2050 0.014 4
LiV3(OF3)2 (mp-868491) 0.2176 0.044 4
Ta2CrNO5 (mp-849666) 0.2182 0.084 4
Ta2CrNO5 (mp-849504) 0.1899 0.072 4
PbCl2 (mp-862871) 0.0469 0.000 2
YbCl2 (mp-865716) 0.0432 0.000 2
RhCl2 (mp-867259) 0.0361 0.192 2
MgF2 (mp-1249) 0.0511 0.000 2
CrO2 (mp-715486) 0.0583 0.063 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
-8.3411 eV
Corrected Energy
-54.5377 eV
-54.5377 eV = -50.0466 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.6820 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)