Final Magnetic Moment0.027 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-2.729 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.424 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 MauguinPbcn [60] |
Hall-P 2n 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 343.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 119.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 218.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 269.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 284.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 84.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 236.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 236.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 280.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 311.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 254.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 269.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 249.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 343.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 249.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 249.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 280.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 157.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 249.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 157.4 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 238.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 236.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 157.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 280.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 269.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 218.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 218.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 280.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 238.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 238.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 155.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 280.7 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 280.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 155.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 84.7 |
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-755115) | 0.4558 | 0.056 | 3 |
Ta2PbO6 (mp-771771) | 0.4449 | 0.031 | 3 |
V2CdO6 (mp-565502) | 0.3701 | 0.043 | 3 |
LiNb3O8 (mp-3368) | 0.4682 | 0.000 | 3 |
CaNb2O6 (mp-17101) | 0.2823 | 0.000 | 3 |
YNb2NO5 (mp-849365) | 0.3707 | 0.074 | 4 |
YNb2NO5 (mp-782062) | 0.3393 | 0.081 | 4 |
YNb2NO5 (mp-782034) | 0.3772 | 0.085 | 4 |
YNb2NO5 (mp-849583) | 0.4346 | 0.060 | 4 |
YNb2NO5 (mp-776443) | 0.3696 | 0.085 | 4 |
MoN2 (mvc-13455) | 0.6961 | 0.267 | 2 |
NbO2 (mp-821) | 0.6868 | 0.003 | 2 |
ReN2 (mp-1019080) | 0.6352 | 0.067 | 2 |
WN2 (mp-776321) | 0.5637 | 0.143 | 2 |
TiO2 (mp-1439) | 0.6875 | 0.032 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Cd O |
Final Energy/Atom-7.9045 eV |
Corrected Energy-301.0506 eV
Uncorrected energy = -284.5626 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -301.0506 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)