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-1.883 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.184 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2NiO6 |
Band Gap2.629 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 1 1> | <0 0 1> | 235.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 235.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 235.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 235.2 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 188.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 235.2 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 188.3 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 240.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 235.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 313.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 235.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 164.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 240.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 313.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 235.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 164.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 313.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 313.5 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 156.8 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 313.5 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 1> | 143.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 235.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 235.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 188.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 240.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 313.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 156.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 164.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 313.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 235.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 313.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 313.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 313.5 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 240.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 313.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 156.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 313.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 156.8 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 188.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 188.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 156.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 164.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 313.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 188.3 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 235.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 144.9 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuReO4 (mp-645206) | 0.3274 | 0.000 | 3 |
CuPO3 (mp-772255) | 0.4328 | 0.012 | 3 |
Si2WO6 (mvc-7131) | 0.4748 | 0.219 | 3 |
Mn(SiO3)2 (mvc-7256) | 0.4808 | 0.210 | 3 |
RbRuN2 (mp-1029922) | 0.5132 | 0.234 | 3 |
CsBeAsO4 (mp-9113) | 0.5707 | 0.000 | 4 |
LiCu(PO3)2 (mp-25975) | 0.4754 | 0.047 | 4 |
KAl(SiO3)2 (mp-554433) | 0.5832 | 0.004 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.5481 | 0.000 | 4 |
Rb2CdSi5O12 (mp-15125) | 0.6012 | 0.000 | 4 |
SiO2 (mp-560203) | 0.5846 | 0.044 | 2 |
SiO2 (mp-556553) | 0.5788 | 0.092 | 2 |
CrN2 (mp-1096917) | 0.5535 | 0.403 | 2 |
CeSe2 (mp-1087553) | 0.5469 | 0.518 | 2 |
CrN2 (mp-1096894) | 0.4879 | 0.458 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: V_pv Ni_pv O |
Final Energy/Atom-6.7599 eV |
Corrected Energy-564.6481 eV
-564.6481 eV = -486.7142 eV (uncorrected energy) - 44.2240 eV (MP Advanced Correction) - 33.7099 eV (MP Anion Correction)
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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)