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-2.602 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. |
Density2.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.414 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 303.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 151.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 253.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 202.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 253.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 253.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 253.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 253.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 151.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 303.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 253.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 202.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 202.5 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 253.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 151.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 202.5 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 202.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 151.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 151.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 303.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 202.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 151.2 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 303.8 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 50.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 202.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 202.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 151.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 202.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 202.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 50.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 50.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 151.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 202.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 202.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 253.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 202.5 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 151.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 50.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 303.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 151.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 202.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 303.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 303.8 |
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 |
---|---|---|---|
RbInBr3 (mp-998800) | 0.0827 | 0.035 | 3 |
RbTlBr3 (mp-998606) | 0.2384 | 0.027 | 3 |
CsSrCl3 (mp-998561) | 0.0803 | 0.004 | 3 |
KAgBr3 (mp-998553) | 0.1961 | 0.000 | 3 |
CaTlF3 (mp-998615) | 0.2025 | 0.011 | 3 |
Sr2CoTeO6 (mp-640531) | 0.3323 | 0.000 | 4 |
Ba2CaUO6 (mp-557448) | 0.3187 | 0.000 | 4 |
Sr2UNiO6 (mp-566457) | 0.3512 | 0.099 | 4 |
Sr2UNiO6 (mp-645657) | 0.3472 | 0.099 | 4 |
Sr2CoWO6 (mp-19207) | 0.3712 | 0.001 | 4 |
FeSb3 (mp-971669) | 0.7457 | 0.000 | 2 |
Nb2C (mp-569989) | 0.7359 | 0.000 | 2 |
IrO3 (mp-1097041) | 0.7035 | 0.000 | 2 |
SrLaFeRuO6 (mp-697833) | 0.3893 | 0.008 | 5 |
Ca3La5Mn7FeO24 (mp-694928) | 0.4136 | 0.132 | 5 |
CaLaMnFeO6 (mp-41963) | 0.4240 | 0.057 | 5 |
CaLaMnFeO6 (mvc-16539) | 0.4310 | 0.057 | 5 |
CaLaMnFeO6 (mp-40066) | 0.3975 | 0.057 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ca_sv Cl |
Final Energy/Atom-3.9512 eV |
Corrected Energy-39.5119 eV
-39.5119 eV = -39.5119 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)