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-0.536 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density1.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5NO + H4C + H2O + H8S5N2 + C |
Band Gap3.812 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 170.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 170.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 120.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 170.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 170.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 122.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 240.5 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 244.5 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 171.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 120.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 120.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 120.2 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 170.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 240.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 122.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 122.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 171.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 120.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 170.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 171.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 120.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 120.2 |
Si (mp-149) | <1 1 0> | <0 1 1> | 170.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 170.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 244.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 170.4 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 241.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 241.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 244.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 244.5 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 120.2 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 170.4 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 120.8 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 120.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 122.3 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 120.2 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 170.4 |
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 |
---|---|---|---|
Hg2SO4 (mp-7461) | 0.6639 | 0.000 | 3 |
Pb3SO6 (mp-559143) | 0.6777 | 0.004 | 3 |
Rb4CO4 (mp-556527) | 0.6795 | 0.196 | 3 |
BNF8 (mp-4674) | 0.6993 | 0.000 | 3 |
H4I3N (mp-28281) | 0.6465 | 0.000 | 3 |
AgC4OF9 (mp-561205) | 0.6500 | 0.172 | 4 |
H8S2N2O5 (mp-706653) | 0.6359 | 0.075 | 4 |
BH5(NF2)2 (mp-706612) | 0.6327 | 0.102 | 4 |
SiH17S3N5 (mp-557080) | 0.6246 | 0.000 | 4 |
CrH8(NO2)2 (mp-744322) | 0.6686 | 0.164 | 4 |
H34C19 (mp-866659) | 0.6852 | 0.060 | 2 |
H34C19 (mp-30168) | 0.7206 | 0.055 | 2 |
PBr7 (mp-647343) | 0.7332 | 0.000 | 2 |
FeH12C4NCl4 (mp-603940) | 0.6189 | 0.086 | 5 |
VP2H8(NO4)2 (mp-765665) | 0.6237 | 0.103 | 5 |
H12C4INO3 (mp-554527) | 0.6160 | 0.381 | 5 |
H24C8Se(NO2)2 (mp-677203) | 0.3965 | 0.221 | 5 |
AgH12C4S5N (mp-698405) | 0.6190 | 0.081 | 5 |
VH24C8S2N2O9 (mp-745144) | 0.5583 | 0.185 | 6 |
LiPH4NO3F (mp-720554) | 0.7471 | 0.015 | 6 |
BH11C4NClF4 (mp-559235) | 0.4635 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.5269 | 0.111 | 6 |
KSn2H36C12(Se2N)3 (mp-708999) | 0.7319 | 0.088 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C S N O |
Final Energy/Atom-5.3543 eV |
Corrected Energy-849.1668 eV
-849.1668 eV = -835.2763 eV (uncorrected energy) - 13.8905 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)