Final Magnetic Moment0.000 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-2.165 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 + MoO3 |
Band Gap1.370 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 MauguinCmm2 [35] |
HallC 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 305.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 241.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 193.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 241.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 241.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 337.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 337.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 215.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 193.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 321.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 160.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 337.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 241.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 221.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 215.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 225.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 110.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 193.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 160.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 64.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 337.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 225.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 144.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 241.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 112.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 110.6 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 221.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 321.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 221.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 193.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 144.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 273.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 257.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 160.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 241.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 209.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 225.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 193.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 160.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 160.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 112.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 64.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 273.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 241.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 241.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 241.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 64.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 160.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 143.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 337.9 |
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.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
1.95064 | -0.02813 | 0.09641 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -1.52564 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.97120 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.95322 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.60 | 0.00 | 0.00 |
0.00 | 7.22 | 0.00 |
0.00 | 0.00 | 6.58 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.74 | 0.00 | 0.00 |
0.00 | 82.79 | 0.00 |
0.00 | 0.00 | 50.87 |
Polycrystalline dielectric constant
εpoly∞
5.80
|
Polycrystalline dielectric constant
εpoly
46.13
|
Refractive Index n2.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnW2O5 (mvc-4941) | 0.6796 | 0.592 | 3 |
V3(HO4)2 (mp-626913) | 0.7219 | 0.090 | 3 |
V3(HO4)2 (mp-626872) | 0.7469 | 0.059 | 3 |
Mo(HO2)2 (mp-626586) | 0.6839 | 0.109 | 3 |
Ta2H4O7 (mp-625959) | 0.7161 | 0.118 | 3 |
VAgSeO5 (mp-605905) | 0.5731 | 0.000 | 4 |
Cr2O5 (mvc-11980) | 0.6108 | 0.167 | 2 |
Mo2O5 (mvc-4607) | 0.4213 | 0.106 | 2 |
V2O5 (mp-543104) | 0.6303 | 0.009 | 2 |
Cr2O5 (mvc-12540) | 0.6394 | 0.167 | 2 |
V2O5 (mvc-11944) | 0.5579 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: V_pv Mo_pv O |
Final Energy/Atom-7.2631 eV |
Corrected Energy-92.4080 eV
-92.4080 eV = -79.8946 eV (uncorrected energy) - 6.8950 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)