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-2.963 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density5.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYNbO4 + NbNO |
Band Gap2.438 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 237.0 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 170.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 125.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 219.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 251.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 251.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 282.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 282.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 255.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 251.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 255.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 239.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 237.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 314.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 158.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 282.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 125.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 282.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 282.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 267.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 219.8 |
BN (mp-984) | <1 0 0> | <0 1 1> | 255.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 282.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 267.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 239.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 94.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 219.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 157.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 282.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 282.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 157.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 251.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 345.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 237.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 157.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 237.0 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 79.0 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 157.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 94.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 219.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 157.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 219.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 125.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 158.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 219.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 157.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 251.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 158.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 157.0 |
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 |
---|---|---|---|
Nb2CdO6 (mp-781861) | 0.3707 | 0.000 | 3 |
CuReO4 (mp-755115) | 0.4680 | 0.056 | 3 |
Nb3CuO8 (mp-27383) | 0.3961 | 0.038 | 3 |
V2CdO6 (mp-565502) | 0.4663 | 0.043 | 3 |
LiNb3O8 (mp-3368) | 0.3659 | 0.000 | 3 |
YNb2NO5 (mp-775939) | 0.1729 | 0.080 | 4 |
YNb2NO5 (mp-782062) | 0.1898 | 0.081 | 4 |
YNb2NO5 (mp-782034) | 0.2140 | 0.085 | 4 |
YNb2NO5 (mp-776408) | 0.2104 | 0.072 | 4 |
YNb2NO5 (mp-776443) | 0.1403 | 0.085 | 4 |
V5O12 (mp-777580) | 0.7445 | 0.071 | 2 |
ReN2 (mp-1019080) | 0.6949 | 0.067 | 2 |
WN2 (mp-776321) | 0.6540 | 0.143 | 2 |
LiCrCO3F2 (mp-767637) | 0.7348 | 0.099 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Nb_pv N O |
Final Energy/Atom-9.1686 eV |
Corrected Energy-345.2546 eV
Uncorrected energy = -330.0706 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -345.2546 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)