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-0.662 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density10.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPtO2 + Ag |
Band Gap0.118 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 286.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 304.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 61.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 236.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 151.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 122.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 122.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 163.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 37.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 151.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 169.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 204.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 183.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 270.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 326.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 159.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 142.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 81.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 211.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 211.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 183.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 265.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 265.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 169.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 319.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 183.6 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 189.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 211.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 270.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 163.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 183.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 224.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 151.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 183.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 169.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 236.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 102.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 224.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 135.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 304.1 |
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 |
---|---|---|---|
Li5FeS4 (mp-776797) | 0.6312 | 0.232 | 3 |
Hf2N2O (mp-776205) | 0.6155 | 0.095 | 3 |
Zr2N2O (mp-776250) | 0.5826 | 0.093 | 3 |
Li3(FeS2)2 (mp-753818) | 0.5206 | 0.276 | 3 |
TeAsRu (mp-1095634) | 0.6162 | 0.000 | 3 |
Li8Mn(O2F)2 (mp-780086) | 0.6633 | 0.071 | 4 |
Li7MnO5F (mp-766915) | 0.6619 | 0.096 | 4 |
Sr2Li2NiO4 (mp-769674) | 0.5988 | 0.091 | 4 |
Li3CaMnN3 (mp-569112) | 0.5941 | 0.000 | 4 |
SrLi3MnN3 (mp-570931) | 0.6664 | 0.001 | 4 |
CoSb2 (mp-755) | 0.5851 | 0.002 | 2 |
Bi2Rh (mp-23217) | 0.6048 | 0.000 | 2 |
CoAs2 (mp-2715) | 0.6855 | 0.000 | 2 |
Sb2Rh (mp-2682) | 0.6579 | 0.000 | 2 |
Sb2Ir (mp-1247) | 0.7000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Pt O |
Final Energy/Atom-5.0105 eV |
Corrected Energy-42.8934 eV
-42.8934 eV = -40.0843 eV (uncorrected energy) - 2.8092 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)