Final Magnetic Moment0.006 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-0.655 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density6.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3O4 + ZnO + 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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) | <0 0 1> | <1 1 0> | 170.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 170.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 321.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 356.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 249.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 249.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 209.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 178.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 356.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 249.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 98.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 196.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 294.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 142.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 321.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 321.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 321.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 107.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 321.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 178.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 107.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 173.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 356.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 321.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 178.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 107.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 98.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 98.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 249.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 178.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 321.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 249.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 321.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 249.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 249.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 107.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 196.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 107.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 321.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 142.8 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 209.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 107.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 321.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 214.1 |
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 |
---|---|---|---|
Mg(AgO2)2 (mvc-4919) | 0.2016 | 0.130 | 3 |
Zn(AgO2)2 (mvc-4850) | 0.1981 | 0.136 | 3 |
Mg(AgO2)2 (mvc-9558) | 0.0896 | 0.124 | 3 |
Zn(AgO2)2 (mvc-9752) | 0.2070 | 0.146 | 3 |
Mg(AgO2)2 (mvc-9751) | 0.1775 | 0.171 | 3 |
Li2Fe3TeO8 (mp-775742) | 0.2222 | 0.042 | 4 |
Li4V2OF7 (mp-765046) | 0.2169 | 0.054 | 4 |
Li3Ni3OF7 (mp-765792) | 0.2170 | 0.032 | 4 |
LiZnFe7O12 (mp-771267) | 0.2094 | 0.068 | 4 |
Li3Zn2Fe19O32 (mp-771170) | 0.2182 | 0.067 | 4 |
Fe3O4 (mp-715491) | 0.3049 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3058 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.3091 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3030 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.3098 | 0.037 | 2 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.2664 | 0.138 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2719 | 0.046 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2573 | 1.173 | 5 |
Li4Fe3Co3(SnO8)2 (mp-793779) | 0.2804 | 0.072 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.2810 | 0.871 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7239 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7146 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7161 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7165 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7228 | 0.466 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ag O |
Final Energy/Atom-4.0699 eV |
Corrected Energy-62.5976 eV
-62.5976 eV = -56.9792 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)