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-2.191 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density6.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2O + Nb13AgO33 |
Band Gap1.792 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 MauguinPbcm [57] |
Hall-P 2c 2b |
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%)
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) | <0 0 1> | <0 0 1> | 260.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 325.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 130.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 293.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 195.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 260.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 96.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 163.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 89.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 254.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 89.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 358.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 195.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 285.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 97.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 163.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 178.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 95.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 89.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 293.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 228.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 90.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 228.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 325.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 325.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 268.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 254.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.6 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 95.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 228.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 268.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 285.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 254.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 178.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 358.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 285.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 163.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 96.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 228.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 190.3 |
BN (mp-984) | <0 0 1> | <1 0 1> | 288.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 97.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 260.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 268.1 |
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 |
---|---|---|---|
Ca3V2O7 (mvc-3680) | 0.5755 | 0.004 | 3 |
Ti3(BiO3)4 (mp-723064) | 0.5389 | 0.001 | 3 |
NaNbO3 (mp-3671) | 0.2809 | 0.014 | 3 |
NaNbO3 (mp-558920) | 0.4536 | 0.014 | 3 |
NaNbO3 (mp-4681) | 0.4043 | 0.013 | 3 |
SrNb2Bi2O9 (mp-23614) | 0.4684 | 0.000 | 4 |
Nb2Bi2PbO9 (mp-583454) | 0.5285 | 0.002 | 4 |
CaTaNO2 (mp-556340) | 0.6077 | 0.011 | 4 |
PrZn(CoO3)2 (mvc-9664) | 0.6224 | 0.133 | 4 |
CaTa2Bi2O9 (mvc-16419) | 0.5987 | 0.000 | 4 |
Na9Sr2Nd9Ti20O60 (mp-694961) | 0.5872 | 0.000 | 5 |
SrLaTa2(NO)3 (mp-694929) | 0.6078 | 0.019 | 5 |
Na3DyTi2Nb2O12 (mp-689927) | 0.5834 | 0.007 | 5 |
LiLa3Ti3CrO12 (mp-778653) | 0.6098 | 0.058 | 5 |
Na2SrNd2Ti5O15 (mp-532802) | 0.5987 | 0.016 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ag O |
Final Energy/Atom-7.3256 eV |
Corrected Energy-309.8796 eV
-309.8796 eV = -293.0247 eV (uncorrected energy) - 16.8550 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)