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-0.277 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.178 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. |
Density1.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCS14 + H4C + C |
Band Gap1.986 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 156.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 230.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 257.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 307.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 307.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 230.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 230.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 76.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 307.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 307.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 153.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 307.6 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 257.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 153.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 76.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 241.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 307.6 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 156.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 153.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 76.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 153.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 230.7 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 128.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 153.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 76.9 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 153.8 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 241.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 153.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 153.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 230.7 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 76.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 156.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 257.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 307.6 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 230.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 230.7 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 153.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 230.7 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 76.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 230.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 76.9 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 153.8 |
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 |
---|---|---|---|
HNO (mp-625385) | 0.5102 | 0.431 | 3 |
H2CS3 (mp-709098) | 0.3524 | 0.175 | 3 |
H3NO4 (mp-626289) | 0.5093 | 0.054 | 3 |
H6N4O9 (mp-626354) | 0.5244 | 0.449 | 3 |
H6N4O9 (mp-625347) | 0.5137 | 0.390 | 3 |
CsH2CO3 (mp-696986) | 0.5366 | 0.042 | 4 |
H3CSN2 (mp-706559) | 0.5308 | 0.258 | 4 |
SrH6(CO3)2 (mp-601265) | 0.5494 | 0.554 | 4 |
H4Pb(CO3)2 (mp-600174) | 0.5536 | 0.068 | 4 |
H18Se3(NO3)4 (mp-708038) | 0.5739 | 0.461 | 4 |
HN (mp-684592) | 0.5823 | 0.298 | 2 |
C3S8 (mp-30078) | 0.7312 | 0.180 | 2 |
CrH10C2(NO4)2 (mp-735510) | 0.6585 | 0.377 | 5 |
LaH12S2NO12 (mp-707989) | 0.6746 | 0.429 | 5 |
HgH2C6(NCl2)2 (mp-736545) | 0.6454 | 0.989 | 5 |
SiH12N2(O2F3)2 (mp-743965) | 0.6952 | 0.525 | 5 |
H5CSN2Cl (mp-560045) | 0.6404 | 0.068 | 5 |
H8C2SeS2(N2Cl)2 (mp-707208) | 0.6945 | 0.055 | 6 |
CuH7C3SN3O4 (mp-705524) | 0.7413 | 0.429 | 6 |
H5CSN2ClO4 (mp-707816) | 0.5611 | 0.597 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C S |
Final Energy/Atom-4.6316 eV |
Corrected Energy-351.5820 eV
Uncorrected energy = -333.4740 eV
Composition-based energy adjustment (-0.503 eV/atom x 36.0 atoms) = -18.1080 eV
Corrected energy = -351.5820 eV
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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)