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-2.476 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density6.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbO + NbO2 |
Band Gap0.000 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 MauguinP42/nmc [137] |
HallP 4n 2n 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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 0 0> | <1 0 1> | 224.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 227.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 229.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 227.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 129.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 194.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 185.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 231.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 231.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 294.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 280.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 360.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 262.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 273.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 294.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 182.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 194.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 227.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 196.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 318.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 262.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 360.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 259.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 196.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 294.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 56.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 98.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 168.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 168.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 231.6 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 194.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 324.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 229.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 139.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 185.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 227.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 227.5 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 194.8 |
BN (mp-984) | <1 0 0> | <1 1 1> | 194.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 131.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 360.3 |
Al (mp-134) | <1 1 0> | <1 1 1> | 259.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 259.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 168.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 280.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 227.5 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 336.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 294.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 1> | 194.8 |
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 |
---|---|---|---|
K2CdO2 (mp-27742) | 0.6791 | 0.000 | 3 |
Li2FeS2 (mp-756348) | 0.6772 | 0.318 | 3 |
Na2Zn2O3 (mp-554845) | 0.6813 | 0.000 | 3 |
Na2Zn2Se3 (mp-1024051) | 0.6535 | 0.046 | 3 |
Na2Zn2S3 (mp-1094106) | 0.6482 | 0.041 | 3 |
Li4Mn(OF)2 (mp-767317) | 0.5791 | 0.092 | 4 |
Li6FeO5F (mp-765049) | 0.7376 | 0.088 | 4 |
Li6Fe(O2F)2 (mp-777322) | 0.6231 | 0.093 | 4 |
Na2Li2CoO4 (mp-763254) | 0.7227 | 0.081 | 4 |
Na2Li2FeO4 (mp-25538) | 0.7189 | 0.193 | 4 |
Tc2P3 (mp-9895) | 0.6658 | 0.000 | 2 |
Re2P5 (mp-27736) | 0.6686 | 0.000 | 2 |
FeS2 (mp-615366) | 0.6881 | 0.504 | 2 |
FeS2 (mp-850035) | 0.6758 | 0.504 | 2 |
FeS2 (mp-850009) | 0.5957 | 0.503 | 2 |
Si (mp-676011) | 0.7005 | 0.445 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv O |
Final Energy/Atom-9.3240 eV |
Corrected Energy-174.8550 eV
-174.8550 eV = -167.8321 eV (uncorrected energy) - 7.0229 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)