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-2.688 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.847 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 MauguinP21/c [14] |
Hall-P 2ybc |
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> | <0 0 1> | 227.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 210.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 227.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 227.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 170.3 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 267.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 133.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 133.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 200.6 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 267.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 161.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 210.2 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 283.9 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 133.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 283.9 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 267.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 170.3 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 200.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 283.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 267.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 283.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 283.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 283.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 267.4 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 283.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 227.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 283.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 283.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 283.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 210.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 340.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 340.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 267.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 200.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 283.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 113.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 267.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 134.7 |
Mg (mp-153) | <1 1 1> | <1 0 -1> | 267.4 |
C (mp-48) | <1 0 0> | <1 0 -1> | 133.7 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 227.1 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 -1> | 200.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 283.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 340.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 283.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 340.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 -1> | 200.6 |
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 |
---|---|---|---|
Pr2Si2O7 (mp-5913) | 0.5367 | 0.000 | 3 |
Ca2P2O7 (mp-17922) | 0.5147 | 0.000 | 3 |
AgPO3 (mp-18702) | 0.5417 | 0.000 | 3 |
Sn2P2O7 (mp-767140) | 0.5291 | 0.037 | 3 |
KPO3 (mp-557985) | 0.4771 | 0.001 | 3 |
SrCrP2O7 (mp-628967) | 0.5346 | 0.152 | 4 |
SrCdP2O7 (mp-17693) | 0.4988 | 0.000 | 4 |
KAg(PO3)2 (mp-557874) | 0.5933 | 0.000 | 4 |
BaNa2(SiO3)2 (mp-556806) | 0.5122 | 0.014 | 4 |
SrFeP2O7 (mp-24985) | 0.6038 | 0.000 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.7447 | 0.851 | 5 |
RbPrP3HO10 (mp-601292) | 0.6732 | 0.035 | 5 |
NaZnP2HClO7 (mp-738635) | 0.6786 | 0.211 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv P O |
Final Energy/Atom-6.5144 eV |
Corrected Energy-277.0624 eV
Uncorrected energy = -260.5744 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -277.0624 eV
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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)