Final Magnetic Moment0.003 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-0.506 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density1.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4CN2O + H9C6N11 + CS14 + HCNO + ZnS + C |
Band Gap3.789 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] |
---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 185.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 200.7 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 200.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 185.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 178.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 178.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 277.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 151.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 151.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 185.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 200.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 185.2 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 277.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 277.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 185.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 200.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 267.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 277.9 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 185.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 185.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 -1> | 200.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 277.9 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 185.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 185.2 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 -1> | 200.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 185.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 89.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 267.4 |
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 |
---|---|---|---|
H3ClO5 (mp-625148) | 0.6006 | 0.044 | 3 |
P2H8O9 (mp-27141) | 0.5643 | 0.002 | 3 |
P(HO)3 (mp-28157) | 0.6175 | 0.004 | 3 |
H5ClO6 (mp-626219) | 0.5141 | 0.031 | 3 |
H11NF8 (mp-28125) | 0.6126 | 0.000 | 3 |
H12C4N2O9 (mp-720869) | 0.3836 | 0.060 | 4 |
H5C2NO4 (mp-601210) | 0.4208 | 0.089 | 4 |
H5CNO3 (mp-560121) | 0.4893 | 0.000 | 4 |
B5H12NO12 (mp-703444) | 0.4847 | 0.000 | 4 |
Be2As(HO)9 (mp-720433) | 0.4377 | 0.000 | 4 |
BeF2 (mp-684652) | 0.7238 | 0.223 | 2 |
H7CSN3O4 (mp-735063) | 0.4991 | 0.032 | 5 |
PH11C(NO2)2 (mp-722382) | 0.5369 | 0.212 | 5 |
AsH8CN3O4 (mp-23666) | 0.4143 | 0.043 | 5 |
PH7CN2O5 (mp-542041) | 0.4467 | 0.023 | 5 |
PH9C(NO)4 (mp-604964) | 0.4369 | 0.069 | 5 |
ZnPH5C2N4O3 (mp-766269) | 0.5253 | 0.090 | 6 |
ZnPH5C2N4O3 (mp-766204) | 0.5466 | 0.084 | 6 |
AgBH8C4(N2F)4 (mp-759882) | 0.4774 | 0.077 | 6 |
PH7CN3O3F (mp-555080) | 0.5147 | 0.013 | 6 |
PH10C3N2O4F (mp-558845) | 0.5096 | 0.133 | 6 |
KPH5C2SN3O4 (mp-722316) | 0.7315 | 0.058 | 7 |
KPH5C2S2(NO)3 (mp-541083) | 0.7476 | 0.077 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.7144 | 0.078 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn H C S N O |
Final Energy/Atom-6.2778 eV |
Corrected Energy-419.7962 eV
-419.7962 eV = -414.3332 eV (uncorrected energy) - 5.4630 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)