Final Magnetic Moment0.049 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.776 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.201 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrS2 |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 157.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 273.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 273.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 257.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 91.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 157.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 257.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 257.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 273.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 257.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 257.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 128.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 273.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 128.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 257.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 91.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 273.3 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 157.8 |
Si (mp-149) | <1 1 1> | <1 1 1> | 157.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 182.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 128.9 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 157.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 182.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 91.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 257.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 257.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 128.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 128.9 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 182.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 128.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 273.3 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 157.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 128.9 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 128.9 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 157.8 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 257.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 257.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1738 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1950 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.0978 | 0.000 | 3 |
CaPbI4 (mp-753670) | 0.2024 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.1872 | 0.000 | 3 |
SrLa6OsI12 (mp-567419) | 0.6106 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5148 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6736 | 0.000 | 4 |
LiCaCoF6 (mp-555529) | 0.6813 | 0.000 | 4 |
LiCaNiF6 (mp-608204) | 0.6735 | 0.000 | 4 |
CrSe2 (mvc-13180) | 0.0890 | 0.027 | 2 |
CrSe2 (mvc-11653) | 0.0987 | 0.025 | 2 |
FeS2 (mvc-11411) | 0.0398 | 0.251 | 2 |
MnS2 (mvc-34) | 0.0899 | 0.012 | 2 |
CdI2 (mp-627401) | 0.0967 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv S |
Final Energy/Atom-6.3086 eV |
Corrected Energy-81.0112 eV
-81.0112 eV = -75.7035 eV (uncorrected energy) - 5.3077 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)