Final Magnetic Moment0.978 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.725 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + ZrO2 |
Band Gap1.787 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 273.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 170.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 170.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 283.5 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 215.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 54.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 170.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 215.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 273.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 85.1 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 143.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 139.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 283.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 170.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 273.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 255.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 255.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 273.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 218.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 215.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 255.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 273.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 328.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 226.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 218.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 218.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 170.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 273.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 255.4 |
Mg (mp-153) | <0 0 1> | <0 1 -1> | 287.7 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 56.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 170.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 109.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 248.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 273.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 340.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 164.2 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 170.1 |
GaP (mp-2490) | <1 1 1> | <0 1 -1> | 215.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 273.7 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 246.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 283.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 170.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 273.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 255.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 109.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 218.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 255.4 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr11VO24 (mp-861249) | 0.1332 | 0.021 | 3 |
CeZr7O16 (mp-752503) | 0.1824 | 0.024 | 3 |
Zr7VO16 (mp-861179) | 0.1806 | 0.027 | 3 |
CeZr11O24 (mp-752706) | 0.1523 | 0.017 | 3 |
NbNO (mp-781710) | 0.3223 | 0.025 | 3 |
Li3NbOF6 (mp-769384) | 0.6822 | 0.046 | 4 |
ZrO2 (mp-2858) | 0.2833 | 0.000 | 2 |
HfO2 (mp-775757) | 0.3214 | 0.010 | 2 |
HfO2 (mp-352) | 0.2868 | 0.000 | 2 |
ZrO2 (mp-776404) | 0.3138 | 0.009 | 2 |
TiO2 (mp-430) | 0.4003 | 0.065 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Zr_sv V_pv O |
Final Energy/Atom-9.3804 eV |
Corrected Energy-473.9444 eV
Uncorrected energy = -450.2604 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.700 eV/atom x 1.0 atoms) = -1.7000 eV
Corrected energy = -473.9444 eV
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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)