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-0.539 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.432 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. |
Density1.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH6C(NO)2 + H5CNO3 + HCNO + CuS + C |
Band Gap0.034 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/c [14] |
Hall-P 2ybc |
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 0> | 138.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 154.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 271.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 203.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 197.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 138.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 138.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 295.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 295.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 203.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 180.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 138.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 239.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 295.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 192.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 295.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 138.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 197.1 |
LaF3 (mp-905) | <0 0 1> | <1 0 1> | 180.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 295.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 295.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 98.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 138.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 197.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 119.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 271.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 197.1 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 138.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 138.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 295.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 197.1 |
WS2 (mp-224) | <1 1 0> | <1 0 -1> | 158.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 203.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 295.7 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 295.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 1> | 192.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 239.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 135.6 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 135.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 239.2 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 203.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 158.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 271.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 197.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 197.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 295.7 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 295.7 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 197.1 |
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 |
---|---|---|---|
H7NO6 (mp-626046) | 0.7494 | 0.059 | 3 |
H6N4O9 (mp-626392) | 0.7329 | 0.193 | 3 |
H2CS3 (mp-28399) | 0.7413 | 0.178 | 3 |
HSN (mp-29349) | 0.7381 | 0.176 | 3 |
Sn3H4(NO5)2 (mp-705520) | 0.6879 | 0.265 | 4 |
H18Se3(NO3)4 (mp-708038) | 0.6945 | 0.455 | 4 |
CuH10SO9 (mp-605120) | 0.7322 | 0.798 | 4 |
CuH16C4(N5O)2 (mp-759393) | 0.6220 | 0.045 | 5 |
CoH15N7ClO5 (mp-744737) | 0.5539 | 0.586 | 5 |
CoH22S2N5O9 (mp-735625) | 0.6377 | 0.539 | 5 |
CuH4C3ClO2 (mp-707169) | 0.7341 | 0.151 | 5 |
Li2CuH14C4(N3O4)2 (mp-769075) | 0.6799 | 0.100 | 6 |
H8C2SeS2(N2Cl)2 (mp-707208) | 0.6812 | 0.056 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv H C S N O |
Final Energy/Atom-5.7377 eV |
Corrected Energy-449.9525 eV
-449.9525 eV = -436.0620 eV (uncorrected energy) - 13.8905 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)