Final Magnetic Moment0.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.840 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.198 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. |
Density1.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + H5CNO3 + C + Cu |
Band Gap0.707 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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 1 0> | 258.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 78.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 315.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 78.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 258.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 157.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 204.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 205.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 245.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 236.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 122.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 157.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 315.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 157.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 78.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 157.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 315.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 157.7 |
C (mp-48) | <1 0 1> | <1 1 0> | 258.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 157.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 236.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 78.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 245.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 236.6 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 122.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 315.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 236.6 |
C (mp-66) | <1 1 1> | <1 0 1> | 179.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 315.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 315.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 315.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 315.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 78.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 78.9 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 122.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 157.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 157.7 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 315.4 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 159.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 179.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 157.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 315.4 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 122.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 78.9 |
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 |
---|---|---|---|
RuC4(O2F3)2 (mp-542700) | 0.6893 | 0.146 | 4 |
CuH10(CO4)2 (mp-558144) | 0.5838 | 0.103 | 4 |
CuH8C4O5 (mp-542176) | 0.5801 | 0.159 | 4 |
TeC8(OF3)4 (mp-556053) | 0.6862 | 0.348 | 4 |
CuH12(N5O4)2 (mp-556842) | 0.6727 | 0.297 | 4 |
CrH9C6(S2O)3 (mp-743958) | 0.6807 | 0.255 | 5 |
ZnH16C3N8O7 (mp-738612) | 0.6976 | 0.110 | 5 |
CuH3C2NO4 (mp-556951) | 0.7035 | 0.123 | 5 |
CuH10C2(NO)8 (mp-561081) | 0.6915 | 0.262 | 5 |
CoH16C4(NO)7 (mp-744418) | 0.7287 | 0.348 | 5 |
NiH32C8S4(NO5)2 (mp-579895) | 0.7210 | 0.150 | 6 |
AgMo4H22C8(NO5)3 (mp-603983) | 0.7488 | 0.213 | 6 |
H14RhC6NClO4 (mp-561074) | 0.4268 | 0.151 | 6 |
Fe2H13C6NCl2O11 (mp-744001) | 0.6826 | 0.207 | 6 |
MnH9CNCl3O2 (mp-743948) | 0.6699 | 0.160 | 6 |
CdRe2H16C4S4(NO)8 (mp-733747) | 0.7175 | 0.089 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv H C N O |
Final Energy/Atom-5.8110 eV |
Corrected Energy-287.3562 eV
-287.3562 eV = -278.9288 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)