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-1.246 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgAsO3 |
Band Gap0.566 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/c [15] |
Hall-C 2yc |
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) | <1 0 0> | <1 0 1> | 143.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 167.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 337.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 55.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 167.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 167.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 55.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 55.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 279.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 281.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 317.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 237.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 335.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 225.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 223.4 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 237.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 317.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 279.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 223.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 168.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 279.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 223.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 223.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 279.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 55.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 167.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 223.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 143.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 281.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 281.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 167.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 335.2 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 237.9 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 167.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 279.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 279.3 |
C (mp-66) | <1 1 0> | <0 1 0> | 281.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 279.3 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 317.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 55.9 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 143.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 121.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 111.7 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 281.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 281.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 121.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 167.6 |
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 |
---|---|---|---|
Fe3(P2O7)2 (mvc-12221) | 0.5675 | 0.327 | 3 |
CrPO4 (mp-31645) | 0.5359 | 0.119 | 3 |
MnPO4 (mp-31942) | 0.5334 | 0.062 | 3 |
MnPO4 (mp-540007) | 0.5742 | 0.003 | 3 |
SiAg2O3 (mp-28195) | 0.5758 | 0.041 | 3 |
MnCo(PO4)2 (mp-775270) | 0.5430 | 0.051 | 4 |
Co3Cu(PO4)4 (mp-775177) | 0.5417 | 0.161 | 4 |
MnCu3(PO4)4 (mp-775168) | 0.5368 | 0.162 | 4 |
LiMn(PO3)3 (mp-762794) | 0.4635 | 0.093 | 4 |
LiMn2(PO4)3 (mp-32012) | 0.5429 | 0.089 | 4 |
LiMnPO4F (mp-762774) | 0.6687 | 0.324 | 5 |
KNaZnP2O7 (mp-554157) | 0.5890 | 0.000 | 5 |
BaNaNd(GeO3)3 (mp-14353) | 0.6198 | 0.006 | 5 |
BaNaEu(SiO3)3 (mp-1019735) | 0.6632 | 0.000 | 5 |
ZnNiBiP2O9 (mvc-8698) | 0.6509 | 0.193 | 5 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.7069 | 0.230 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag As O |
Final Energy/Atom-5.2916 eV |
Corrected Energy-114.2600 eV
-114.2600 eV = -105.8326 eV (uncorrected energy) - 8.4275 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)