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-2.264 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO3 + WO3 |
Band Gap2.863 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 [2] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 206.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 195.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 289.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 171.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 103.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 231.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 284.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 193.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.4 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 258.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 320.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 196.2 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 275.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 235.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 320.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 274.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 68.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 35.6 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 179.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 157.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 171.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 249.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 322.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 244.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 151.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 0> | 239.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 229.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 274.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 284.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 353.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 322.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 281.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 196.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 157.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 231.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 206.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 320.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 157.0 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 207.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 206.1 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 235.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 117.7 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 206.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 196.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 178.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 320.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 231.8 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 342.3 |
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 |
---|---|---|---|
Na6Mo11O36 (mp-642881) | 0.4940 | 0.005 | 3 |
MnV2O6 (mp-547956) | 0.4674 | 0.012 | 3 |
V2CdO6 (mp-550436) | 0.4055 | 0.017 | 3 |
Mg(IO3)2 (mp-768315) | 0.5381 | 0.062 | 3 |
Mn(IO3)2 (mp-771047) | 0.5206 | 0.041 | 3 |
LiV2O5F (mp-766776) | 0.3553 | 0.047 | 4 |
CuBi(WO4)2 (mp-565192) | 0.5021 | 0.040 | 4 |
YAg(WO4)2 (mvc-586) | 0.4972 | 0.036 | 4 |
YCo(WO4)2 (mvc-587) | 0.5100 | 0.173 | 4 |
CrO3 (mvc-13134) | 0.7327 | 0.200 | 2 |
UO3 (mp-294) | 0.7036 | 0.082 | 2 |
V5O12 (mp-777580) | 0.6083 | 0.071 | 2 |
V2O5 (mp-542844) | 0.7251 | 0.061 | 2 |
WN2 (mp-776321) | 0.6820 | 0.143 | 2 |
KMnH4Cl3O2 (mp-743617) | 0.7174 | 0.000 | 5 |
K2FeH2Cl5O (mp-25745) | 0.6940 | 0.000 | 5 |
RbMnH4Cl3O2 (mp-25567) | 0.6838 | 0.001 | 5 |
K2CrH2Cl5O (mp-542691) | 0.7102 | 0.062 | 5 |
AlH2PbO2F3 (mp-643387) | 0.6940 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv W_pv O |
Final Energy/Atom-7.0849 eV |
Corrected Energy-148.0484 eV
Uncorrected energy = -127.5284 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -148.0484 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)