Final Magnetic Moment0.001 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-2.143 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.114 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 229.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 114.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 229.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 114.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 114.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 173.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 114.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 229.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 229.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 229.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 114.6 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 173.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 173.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 173.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 173.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 114.6 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 173.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 114.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 173.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 173.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 229.2 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 173.7 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge(BrF5)2 (mp-27218) | 0.5626 | 0.000 | 3 |
Sb2(AuF6)3 (mp-30109) | 0.4777 | 0.000 | 3 |
BiXeF9 (mp-555132) | 0.6040 | 0.000 | 3 |
BiClF8 (mp-28194) | 0.5655 | 0.001 | 3 |
RuClF8 (mp-28437) | 0.5521 | 0.000 | 3 |
Ba2Cr2CuF14 (mvc-13241) | 0.6652 | 0.035 | 4 |
Ba2Fe2CuF14 (mvc-12243) | 0.6321 | 0.000 | 4 |
MgAs2(XeF9)2 (mp-554686) | 0.6490 | 0.000 | 4 |
ReTe7O7F32 (mp-649107) | 0.6143 | 0.027 | 4 |
Ba2CuMo2F14 (mvc-2225) | 0.6287 | 0.000 | 4 |
Ag2F5 (mp-542298) | 0.6601 | 0.000 | 2 |
Sb4PtC4(O2F11)2 (mp-559420) | 0.6922 | 0.106 | 5 |
Sb4PdC4(O2F11)2 (mp-557661) | 0.6763 | 0.128 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Au F |
Final Energy/Atom-4.0521 eV |
Corrected Energy-453.8401 eV
-453.8401 eV = -453.8401 eV (uncorrected energy)
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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)