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-1.058 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density1.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHCNO + ZnH3CNO3 + H6C(NO)2 + H5CNO3 + C |
Band Gap3.360 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 141.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 115.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 146.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 141.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 115.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 141.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 141.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 141.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 230.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 141.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 230.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 146.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 115.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 146.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 115.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 146.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 115.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 146.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 -1> | 141.6 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 146.9 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 141.6 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 -1> | 141.6 |
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 |
---|---|---|---|
NiH6(CO3)2 (mp-25718) | 0.5695 | 0.125 | 4 |
CoH6(CO3)2 (mp-548747) | 0.5649 | 0.199 | 4 |
NiH12(NO6)2 (mp-744954) | 0.5511 | 0.034 | 4 |
ZnH6(CO3)2 (mp-24313) | 0.5358 | 0.076 | 4 |
CoH6(CO3)2 (mp-600250) | 0.5613 | 0.199 | 4 |
MnH30C8(N13O9)2 (mp-744693) | 0.5420 | 0.270 | 5 |
H12PtN6(ClO3)2 (mp-722864) | 0.6161 | 0.174 | 5 |
CoH22C3(N3O4)2 (mp-746670) | 0.5938 | 0.029 | 5 |
LiCoH8(CO5)2 (mp-763245) | 0.5193 | 0.078 | 5 |
NiH10C2(N2O3)2 (mp-745158) | 0.5142 | 0.180 | 5 |
H48PtW6C8(NO)24 (mp-773991) | 0.6373 | 0.068 | 6 |
SiH18C2N8(OF3)2 (mp-766429) | 0.5515 | 0.088 | 6 |
MnH18C4N8(ClO)4 (mp-735514) | 0.6009 | 0.082 | 6 |
MgH40C10Br2(N2O)10 (mp-707720) | 0.6875 | 0.000 | 6 |
CoH18C4N8(ClO)4 (mp-744629) | 0.6096 | 0.036 | 6 |
ReH22C4S4N8Cl8O3 (mp-720895) | 0.6924 | 0.084 | 7 |
ReH22C4S4N8Cl8O3 (mp-707926) | 0.7432 | 0.080 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn H C N O |
Final Energy/Atom-6.1513 eV |
Corrected Energy-493.8451 eV
-493.8451 eV = -479.7993 eV (uncorrected energy) - 14.0458 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)