Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.977 eVIn 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. |
Hermann MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.001 | 209.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.001 | 52.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.002 | 261.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.008 | 209.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.028 | 230.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.032 | 195.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.034 | 278.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.036 | 261.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.036 | 278.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.054 | 261.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.055 | 250.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.057 | 138.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.058 | 261.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.060 | 261.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.064 | 209.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 0.076 | 208.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.084 | 260.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.089 | 261.2 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.093 | 208.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 0.096 | 208.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.105 | 261.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.106 | 184.1 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.106 | 184.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.110 | 325.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.112 | 156.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.115 | 278.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 0 0> | 0.115 | 184.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.117 | 156.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.119 | 156.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.119 | 184.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.120 | 184.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.122 | 261.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.123 | 209.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.125 | 261.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.126 | 104.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.132 | 261.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.142 | 276.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.145 | 261.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 0.154 | 230.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.162 | 195.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.163 | 260.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.164 | 261.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.175 | 261.2 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.186 | 322.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.209 | 184.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.210 | 184.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.222 | 65.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.230 | 230.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.231 | 230.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.243 | 250.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
284 | 81 | 81 | 0 | 0 | 0 |
81 | 221 | 45 | 0 | 0 | 0 |
81 | 45 | 221 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 5.1 | -0.6 | 0 | 0 | 0 |
-1.3 | -0.6 | 5.1 | 0 | 0 | 0 |
0 | 0 | 0 | 55.5 | 0 | 0 |
0 | 0 | 0 | 0 | 23.5 | 0 |
0 | 0 | 0 | 0 | 0 | 23.5 |
Shear Modulus GV55 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR123 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy2.00 |
Poisson's Ratio0.33 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.84 | 0.00 | 0.00 |
0.00 | 3.94 | -0.00 |
0.00 | -0.00 | 3.94 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.36 | 0.00 | 0.00 |
0.00 | 10.12 | -0.00 |
0.00 | -0.00 | 10.12 |
Polycrystalline dielectric constant
εpoly∞
4.24
|
Polycrystalline dielectric constant
εpoly
12.20
|
Refractive Index n2.06 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyVO4 (mp-18784) | 0.0117 | 0.000 | 3 |
TmCrO4 (mp-24908) | 0.0456 | 0.000 | 3 |
TbVO4 (mp-19121) | 0.0199 | 0.000 | 3 |
ErCrO4 (mp-19240) | 0.0398 | 0.000 | 3 |
HoVO4 (mp-18734) | 0.0409 | 0.000 | 3 |
CaU(PO4)2 (mp-9360) | 0.5113 | 0.000 | 4 |
NdTl(MoO4)2 (mp-604498) | 0.5461 | 0.000 | 4 |
RbPr(MoO4)2 (mp-565901) | 0.5419 | 0.000 | 4 |
PrTl(MoO4)2 (mp-19579) | 0.5399 | 0.006 | 4 |
SmTl(MoO4)2 (mp-19640) | 0.5502 | 0.010 | 4 |
TlCl2 (mp-27205) | 0.5788 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.5128 | 0.000 | 2 |
InI2 (mp-29312) | 0.4944 | 0.000 | 2 |
InBr2 (mp-568108) | 0.5025 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.5271 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.4055 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.4333 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5280 | 0.000 | 5 |
YbZr7Si7PO32 (mp-690946) | 0.4415 | 0.019 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.3792 | 0.008 | 5 |
Explore more synthesis descriptions for materials of composition YVO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Y_sv V_pv O |
Final Energy/Atom-8.3403 eV |
Corrected Energy-108.9790 eV
Uncorrected energy = -100.0830 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -108.9790 eV
|
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)