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-0.367 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density1.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiP2 + SiP + SiC + CdBr2 + H4C |
Band Gap3.678 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
CdS (mp-672) | <1 0 0> | <0 0 1> | 173.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 173.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 163.5 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 181.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 173.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 181.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 181.5 |
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 |
---|---|---|---|
Si(H3C)4 (mp-978526) | 0.5978 | 0.039 | 3 |
Si(H3C)2 (mp-978595) | 0.5770 | 0.055 | 3 |
Si(H3C)2 (mp-569770) | 0.4264 | 0.051 | 3 |
BH6N (mp-675418) | 0.5228 | 0.012 | 3 |
PCF3 (mp-556383) | 0.5720 | 0.600 | 3 |
H6CIN (mp-997571) | 0.5233 | 0.058 | 4 |
SiH9C3Cl (mp-863018) | 0.5092 | 0.007 | 4 |
BPH9C2 (mp-758984) | 0.5698 | 0.072 | 4 |
H8C2BrN (mp-568157) | 0.5746 | 0.049 | 4 |
SiH9C4F3 (mp-23750) | 0.5187 | 0.299 | 4 |
H34C19 (mp-866659) | 0.5967 | 0.060 | 2 |
H34C19 (mp-30168) | 0.6089 | 0.056 | 2 |
PuSi6H54(C6N)3 (mp-686427) | 0.4779 | 0.054 | 5 |
YbSi6H54(C6N)3 (mp-699393) | 0.4675 | 0.060 | 5 |
HgH3CSO3 (mp-738615) | 0.4193 | 0.229 | 5 |
HgH10C3I3N (mp-569533) | 0.4631 | 0.064 | 5 |
PH3PbCO3 (mp-559039) | 0.4174 | 0.008 | 5 |
Si3PH27C9BrN2 (mp-567146) | 0.6684 | 0.115 | 6 |
BH11C4NClF4 (mp-559235) | 0.6526 | 0.114 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6155 | 0.111 | 6 |
H3CSN(ClO)2 (mp-558736) | 0.5328 | 0.455 | 6 |
KSn2H36C12(Se2N)3 (mp-708999) | 0.5791 | 0.087 | 6 |
SiPH18C6INCl (mp-738707) | 0.4871 | 0.083 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.7198 | 0.117 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Si P H C Br |
Final Energy/Atom-4.9339 eV |
Corrected Energy-848.6239 eV
-848.6239 eV = -848.6239 eV (uncorrected energy)
|
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)