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-1.761 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH6NO4 + PH4NO3 + NaPO3 |
Band Gap5.055 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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 1 0> | 272.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 243.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 243.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 272.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 243.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 243.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 186.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 272.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 158.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 243.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 243.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 272.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 243.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 243.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 272.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 186.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 243.9 |
Au (mp-81) | <1 1 0> | <0 0 1> | 243.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 243.9 |
C (mp-48) | <1 0 1> | <0 1 0> | 181.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 272.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 272.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 181.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 243.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 243.9 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 272.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 243.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 158.9 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 272.8 |
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 |
---|---|---|---|
Fe3P4O15 (mp-705395) | 0.6269 | 0.391 | 3 |
SbP2O7 (mp-25896) | 0.5673 | 0.128 | 3 |
NiP2O7 (mvc-15099) | 0.6404 | 0.117 | 3 |
Co(PO3)3 (mp-31564) | 0.6350 | 0.113 | 3 |
MoP2O7 (mp-32054) | 0.5875 | 0.118 | 3 |
LiMo(PO4)2 (mp-705333) | 0.5168 | 0.034 | 4 |
Co2P2H4O9 (mp-541410) | 0.5188 | 0.007 | 4 |
Fe2P2H4O9 (mp-541954) | 0.4996 | 0.000 | 4 |
LiCr(PO4)2 (mp-780490) | 0.5247 | 0.067 | 4 |
Fe2P2H4O9 (mp-634459) | 0.5390 | 0.000 | 4 |
MgB2P2H8O13 (mp-542843) | 0.5388 | 0.012 | 5 |
NiH20S2(NO7)2 (mp-783904) | 0.5507 | 0.037 | 5 |
CuH20Se2(NO7)2 (mp-703398) | 0.5456 | 0.088 | 5 |
Na4CuP6(H4O11)2 (mp-707247) | 0.5447 | 0.038 | 5 |
MnCu4H14(SO9)2 (mp-767862) | 0.5296 | 0.046 | 5 |
InBP2H5NO9 (mp-752709) | 0.5591 | 0.000 | 6 |
NaMnP2H10NO10 (mp-761339) | 0.6341 | 0.124 | 6 |
FeBP2H5NO9 (mp-766957) | 0.5903 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.6430 | 0.000 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.5985 | 0.170 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.5716 | 0.050 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6914 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P H N O |
Final Energy/Atom-5.9266 eV |
Corrected Energy-643.8428 eV
Uncorrected energy = -616.3628 eV
Composition-based energy adjustment (-0.687 eV/atom x 40.0 atoms) = -27.4800 eV
Corrected energy = -643.8428 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)