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-0.280 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.176 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. |
Density1.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + CS14 + C |
Band Gap2.023 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] |
---|---|---|---|
InAs (mp-20305) | <1 1 0> | <0 1 1> | 163.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 249.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 249.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 249.2 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 249.2 |
C (mp-66) | <1 1 0> | <0 1 1> | 163.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 140.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 163.4 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 163.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 249.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 140.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 249.2 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 163.4 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 163.4 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 163.4 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 163.4 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 249.2 |
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 |
---|---|---|---|
Na2B2S5 (mp-29411) | 0.5388 | 0.000 | 3 |
HNO (mp-625385) | 0.5951 | 0.431 | 3 |
H6N4O9 (mp-626354) | 0.5572 | 0.423 | 3 |
H6N4O9 (mp-625347) | 0.5391 | 0.390 | 3 |
H2CS3 (mp-28399) | 0.3524 | 0.178 | 3 |
CsH2CO3 (mp-696986) | 0.5972 | 0.042 | 4 |
H3CSN2 (mp-706559) | 0.6481 | 0.258 | 4 |
CaH8(NO5)2 (mp-559136) | 0.6192 | 0.018 | 4 |
H4Pb(CO3)2 (mp-600174) | 0.5832 | 0.068 | 4 |
H18Se3(NO3)4 (mp-708038) | 0.6431 | 0.455 | 4 |
HN (mp-684592) | 0.7046 | 0.298 | 2 |
C3S8 (mp-30078) | 0.6053 | 0.180 | 2 |
CrH10C2(NO4)2 (mp-735510) | 0.7239 | 0.311 | 5 |
HgH2C6(NCl2)2 (mp-736545) | 0.7403 | 0.989 | 5 |
Mo2C3S2(Cl5O)2 (mp-704608) | 0.7231 | 0.169 | 5 |
H5CSN2Cl (mp-560045) | 0.5120 | 0.068 | 5 |
H5CSN2ClO4 (mp-707816) | 0.6249 | 0.597 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C S |
Final Energy/Atom-4.6340 eV |
Corrected Energy-476.7109 eV
-476.7109 eV = -444.8648 eV (uncorrected energy) - 31.8461 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)