Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.961 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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 Gap2.530 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 345.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 238.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 85.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 170.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 79.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 238.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 282.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 219.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 345.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 255.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 219.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 255.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 158.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 267.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 85.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 251.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 238.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 156.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 219.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 345.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 251.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 251.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 255.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 255.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 238.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 282.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 158.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 158.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 267.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 156.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 251.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 94.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 158.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 282.5 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 238.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 219.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 282.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 267.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 219.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 156.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 282.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 238.1 |
BN (mp-984) | <1 1 1> | <1 1 0> | 238.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 219.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 156.9 |
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 |
---|---|---|---|
YNb2NO5 (mp-776443) | 0.1191 | 0.085 | 4 |
YNb2NO5 (mp-849365) | 0.2074 | 0.074 | 4 |
YNb2NO5 (mp-782034) | 0.2097 | 0.085 | 4 |
YNb2NO5 (mp-776408) | 0.3075 | 0.072 | 4 |
YNb2NO5 (mp-782062) | 0.1806 | 0.081 | 4 |
TiF4 (mvc-13239) | 0.6059 | 0.074 | 2 |
Ta2O5 (mp-10390) | 0.6570 | 0.008 | 2 |
Nb2O5 (mp-604) | 0.7105 | 0.019 | 2 |
WN2 (mp-776321) | 0.6290 | 0.114 | 2 |
SbO2 (mp-230) | 0.6373 | 0.000 | 2 |
Ta2PbO6 (mp-771771) | 0.3640 | 0.031 | 3 |
Nb2CdO6 (mp-781861) | 0.3519 | 0.000 | 3 |
CaNb2O6 (mp-17101) | 0.3738 | 0.000 | 3 |
Nb3CuO8 (mp-27383) | 0.3353 | 0.040 | 3 |
LiNb3O8 (mp-3368) | 0.3170 | 0.000 | 3 |
LaTaZnCrO6 (mvc-9887) | 0.7420 | 0.147 | 5 |
NaSbCO2F3 (mp-554716) | 0.7178 | 0.032 | 5 |
NaSbCO2F3 (mp-554239) | 0.7025 | 0.033 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Nb_pv N O |
Final Energy/Atom-9.1630 eV |
Corrected Energy-343.9151 eV
-343.9151 eV = -329.8693 eV (uncorrected energy) - 14.0458 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)