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-0.915 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density1.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + CO2 + C + Cu |
Band Gap0.377 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 250.9 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 125.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 243.5 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 250.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 233.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 125.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 116.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 116.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 121.8 |
PbS (mp-21276) | <1 1 1> | <1 0 -1> | 125.4 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 233.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 116.6 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 121.8 |
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 |
---|---|---|---|
FeH4C3O5 (mp-567010) | 0.6808 | 0.270 | 4 |
RuC4(O2F3)2 (mp-542700) | 0.7026 | 0.146 | 4 |
CuH10(CO4)2 (mp-558144) | 0.7259 | 0.103 | 4 |
VH10(CO5)2 (mp-762849) | 0.6065 | 0.050 | 4 |
Na2B4H20O17 (mp-707151) | 0.7198 | 0.018 | 4 |
CrH9C6(S2O)3 (mp-743958) | 0.6668 | 0.255 | 5 |
ZnH16C3N8O7 (mp-738612) | 0.5519 | 0.110 | 5 |
NaLiH4C2O5 (mp-698457) | 0.7218 | 0.081 | 5 |
CoH16C3N8O7 (mp-744002) | 0.5907 | 0.120 | 5 |
CuH11C5NO6 (mp-698401) | 0.5801 | 0.198 | 5 |
NiH32C8S4(NO5)2 (mp-579895) | 0.6741 | 0.150 | 6 |
AgMo4H22C8(NO5)3 (mp-603983) | 0.6558 | 0.213 | 6 |
H14RhC6NClO4 (mp-561074) | 0.5808 | 0.151 | 6 |
Fe2H13C6NCl2O11 (mp-744001) | 0.5479 | 0.207 | 6 |
MnH9CNCl3O2 (mp-743948) | 0.6339 | 0.160 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv H C O |
Final Energy/Atom-5.8125 eV |
Corrected Energy-432.5432 eV
-432.5432 eV = -418.4974 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)