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-0.700 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density1.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + H4C + H4NCl + ZrCl4 + ZrO2 + C |
Band Gap3.926 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 107.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 215.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 107.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 144.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 144.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 215.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 215.3 |
C (mp-66) | <1 1 0> | <0 1 0> | 144.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 107.7 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 180.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 107.7 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 144.5 |
LaF3 (mp-905) | <1 1 0> | <0 1 1> | 180.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 107.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 215.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 180.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 107.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 107.7 |
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 |
---|---|---|---|
CoPH3O4 (mp-745087) | 0.7138 | 0.226 | 4 |
TiH10N3F5 (mp-743715) | 0.7084 | 0.400 | 4 |
VH9C3O4 (mp-566954) | 0.7462 | 0.248 | 4 |
SnH22C6(NCl2)2 (mp-983519) | 0.5514 | 0.081 | 5 |
CoPH4ClO3 (mp-744605) | 0.6228 | 0.216 | 5 |
NiPH4ClO3 (mp-744212) | 0.6287 | 0.229 | 5 |
H21OsC9NO7 (mp-709068) | 0.5475 | 0.260 | 5 |
SnH46C18(Br2N)2 (mp-570929) | 0.6279 | 0.093 | 5 |
SiH21C6N2OF5 (mp-849790) | 0.5605 | 0.118 | 6 |
FeH14C3Br3NO2 (mp-600524) | 0.5755 | 0.011 | 6 |
Mo2H26C8N2O5F6 (mp-600515) | 0.5588 | 0.163 | 6 |
VH14C4NO2F3 (mp-565487) | 0.5067 | 0.116 | 6 |
FeH14C4NOF4 (mp-566219) | 0.5583 | 0.190 | 6 |
H12RuC4S2N2Cl2O5 (mp-698381) | 0.7252 | 0.407 | 7 |
H18RuC6S3N3ClO3 (mp-706304) | 0.7117 | 0.292 | 7 |
H24RuC7S3NCl3O4 (mp-738597) | 0.7403 | 0.206 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.5764 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv H C N Cl O |
Final Energy/Atom-5.1557 eV |
Corrected Energy-933.6491 eV
-933.6491 eV = -928.0308 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)