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-0.649 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3O4 + AgF2 + O2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 338.3 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 244.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 169.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 300.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 206.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 150.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 263.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 300.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 338.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 263.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 187.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 131.6 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 155.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 206.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 338.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 300.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 281.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 244.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 338.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 207.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 262.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 225.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 187.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 263.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 300.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 338.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 112.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 263.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 187.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 262.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 263.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 225.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 196.5 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 313.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 319.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 188.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 319.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 281.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 131.6 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 259.0 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 310.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 131.6 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 103.6 |
BN (mp-984) | <1 1 1> | <1 0 1> | 233.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 233.5 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 131.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 263.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 187.9 |
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 |
---|---|---|---|
MnHO2 (mp-1016111) | 0.5602 | 0.052 | 3 |
KSbO3 (mp-635067) | 0.5170 | 0.931 | 3 |
Sr4Ta2O9 (mp-769283) | 0.5869 | 0.072 | 3 |
Hg2MoO4 (mp-566907) | 0.5444 | 0.007 | 3 |
Hg2WO4 (mp-32542) | 0.5901 | 0.000 | 3 |
LiV2CoO6 (mp-761801) | 0.6974 | 0.176 | 4 |
KTeOF3 (mp-612946) | 0.6364 | 0.107 | 4 |
LiVTeO5 (mp-775216) | 0.6818 | 0.088 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.6838 | 0.000 | 4 |
Ta2Zn2SnO8 (mvc-2362) | 0.6994 | 0.058 | 4 |
ReN2 (mp-1019077) | 0.7089 | 0.047 | 2 |
TaN2 (mp-1019272) | 0.7335 | 0.436 | 2 |
OsN2 (mp-1018851) | 0.7289 | 0.644 | 2 |
TaN2 (mp-1008762) | 0.7243 | 0.446 | 2 |
IrN2 (mp-1009076) | 0.7419 | 0.774 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag O F |
Final Energy/Atom-4.1137 eV |
Corrected Energy-33.4936 eV
-33.4936 eV = -32.9097 eV (uncorrected energy) - 0.5839 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)