Final Magnetic Moment2.145 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.632 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.158 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 MauguinP3m1 [156] |
HallP 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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 247.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 197.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 99.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 99.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 141.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 210.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 141.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 317.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 317.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 317.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 106.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 106.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 317.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 317.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 247.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 317.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 296.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 176.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 106.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 317.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 317.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 353.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 175.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 247.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 210.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 1> | 175.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 35.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 99.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 353.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 171.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 247.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 175.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 247.3 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 141.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 247.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 141.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 282.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 247.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 247.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 171.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 197.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 296.9 |
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 |
---|---|---|---|
Fe5Ni7S16 (mp-675307) | 0.1479 | 0.121 | 3 |
Mg(AgO2)2 (mvc-9497) | 0.0546 | 0.192 | 3 |
Zn(AgO2)2 (mvc-9752) | 0.0906 | 0.146 | 3 |
Mg(AgO2)2 (mvc-9751) | 0.1314 | 0.171 | 3 |
MgTi2O4 (mvc-9460) | 0.1278 | 0.046 | 3 |
LiZn6Fe17O32 (mp-771348) | 0.1608 | 0.091 | 4 |
Li3Mn3OF7 (mp-764352) | 0.1760 | 0.060 | 4 |
Li3Mg2Fe19O32 (mp-771996) | 0.1744 | 0.070 | 4 |
LiZnFe7O12 (mp-771267) | 0.1659 | 0.068 | 4 |
Li3Zn2Fe19O32 (mp-771170) | 0.1693 | 0.067 | 4 |
Fe3O4 (mp-542433) | 0.2130 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.2286 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.2100 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.2326 | 0.781 | 2 |
Fe3O4 (mp-715811) | 0.2144 | 0.037 | 2 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.2943 | 0.138 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2964 | 0.046 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2983 | 1.173 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3141 | 0.871 | 5 |
Li4Nb3V3(SnO8)2 (mp-767976) | 0.3005 | 0.129 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7052 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6934 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6988 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7000 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7054 | 0.466 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ag O |
Final Energy/Atom-4.0475 eV |
Corrected Energy-186.8494 eV
-186.8494 eV = -169.9945 eV (uncorrected energy) - 16.8550 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)