Final Magnetic Moment0.010 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-0.445 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4I3N + IN4 + PdI2 + H4IN |
Band Gap1.246 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 1 0> | <0 0 1> | 251.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 154.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 154.6 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 128.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 251.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 230.0 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 154.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 115.0 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 -1> | 257.5 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 1> | 154.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 198.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 167.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 115.0 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 251.4 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 154.6 |
PbS (mp-21276) | <1 1 1> | <1 0 -1> | 128.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 154.6 |
GaSb (mp-1156) | <1 1 1> | <1 0 -1> | 128.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 167.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 83.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 251.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 154.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 257.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 167.6 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 230.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 251.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 154.6 |
CdSe (mp-2691) | <1 1 1> | <1 0 -1> | 128.7 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 251.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 154.6 |
ZnTe (mp-2176) | <1 1 1> | <1 0 -1> | 128.7 |
WSe2 (mp-1821) | <1 1 0> | <1 0 -1> | 257.5 |
WSe2 (mp-1821) | <1 1 1> | <1 0 -1> | 257.5 |
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material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Pd I N |
Final Energy/Atom-3.9673 eV |
Corrected Energy-198.3634 eV
-198.3634 eV = -198.3634 eV (uncorrected energy)
|
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)