Final Magnetic Moment0.001 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-2.424 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaP2H2O7 + KP(HO2)2 |
Band Gap5.202 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 203.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 191.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 162.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 162.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 191.8 |
C (mp-66) | <1 0 0> | <0 1 1> | 191.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 191.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 191.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 191.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 101.5 |
C (mp-48) | <1 0 0> | <0 1 1> | 191.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 101.5 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 191.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 162.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 162.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 1> | 191.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 203.0 |
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 |
---|---|---|---|
ErP4HO12 (mp-707317) | 0.6955 | 0.000 | 4 |
K2P2H2O7 (mp-699445) | 0.6667 | 0.044 | 4 |
Ca2P2H8O11 (mp-554174) | 0.6716 | 0.016 | 4 |
Ca2P2H4O9 (mp-706426) | 0.6716 | 0.009 | 4 |
UP2H6O7 (mp-703352) | 0.6991 | 0.076 | 4 |
Na3H6S2NO10 (mp-720901) | 0.6604 | 0.158 | 5 |
KGdP2H4O9 (mp-24277) | 0.5950 | 0.021 | 5 |
CaP3H10NO12 (mp-705854) | 0.5706 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ca_sv P H O |
Final Energy/Atom-6.3750 eV |
Corrected Energy-1080.4523 eV
Uncorrected energy = -1019.9963 eV
Composition-based energy adjustment (-0.687 eV/atom x 88.0 atoms) = -60.4560 eV
Corrected energy = -1080.4523 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)