Final Magnetic Moment0.020 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-1.425 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.321 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGeF4 + CS14 + GeS2 + C |
Band Gap3.367 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si2H6S (mp-29309) | 0.5731 | 0.001 | 3 |
H4N2O3 (mp-625686) | 0.4977 | 0.450 | 3 |
H4N2O3 (mp-625676) | 0.5928 | 0.440 | 3 |
Si2H2S3 (mp-28090) | 0.6036 | 0.000 | 3 |
Mg(H2N)2 (mp-24383) | 0.6322 | 0.000 | 3 |
Na2Mn(H2N)4 (mp-723034) | 0.6087 | 0.213 | 4 |
BP4(SBr)3 (mp-863030) | 0.5700 | 0.008 | 4 |
PH3CS3 (mp-559616) | 0.5417 | 0.021 | 4 |
NaGa(H2N)4 (mp-706544) | 0.6449 | 0.006 | 4 |
Ge2C2(SeF2)3 (mp-541146) | 0.2018 | 0.364 | 4 |
H34C19 (mp-866659) | 0.7161 | 0.060 | 2 |
H34C19 (mp-30168) | 0.7160 | 0.055 | 2 |
Ga3Cl7 (mp-616204) | 0.7242 | 0.010 | 2 |
GaCl3 (mp-571266) | 0.7012 | 0.001 | 2 |
FeCl3 (mp-676241) | 0.6896 | 0.024 | 2 |
HgTe3H12C4N (mp-698518) | 0.7153 | 0.101 | 5 |
H10C3NClO (mp-554568) | 0.6451 | 0.238 | 5 |
RbCdH2I3O (mp-634062) | 0.6289 | 0.003 | 5 |
PH8SN3O (mp-703393) | 0.7218 | 0.351 | 5 |
AgH11C4(SO)3 (mp-560182) | 0.6469 | 0.153 | 5 |
MnGe4H24C8(S5N)2 (mp-698410) | 0.5637 | 0.057 | 6 |
FeGe4H24C8(S5N)2 (mp-736330) | 0.7134 | 0.083 | 6 |
KCS2N(O2F)2 (mp-555146) | 0.6838 | 0.296 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d C S F |
Final Energy/Atom-5.0121 eV |
Corrected Energy-268.5905 eV
-268.5905 eV = -260.6290 eV (uncorrected energy) - 7.9615 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)