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-2.177 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. |
Density4.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.384 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 99.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 56.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 241.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 297.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 283.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 226.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 354.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 269.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 170.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 212.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 212.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 297.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 269.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 269.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 282.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 311.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 326.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 269.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 340.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 226.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 99.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 297.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 297.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 212.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 269.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 226.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 184.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 113.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 93.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 354.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 184.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 269.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 226.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 170.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 113.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 93.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 269.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 255.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 93.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 269.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.5 |
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 |
---|---|---|---|
RbTmS2 (mp-9368) | 0.0266 | 0.000 | 3 |
RbHoS2 (mp-9366) | 0.0291 | 0.000 | 3 |
La2CCl (mp-29404) | 0.0478 | 0.004 | 3 |
RbSnS2 (mp-999267) | 0.0467 | 0.118 | 3 |
RbLuSe2 (mp-10785) | 0.0360 | 0.000 | 3 |
Na3Mn2SbO6 (mp-985626) | 0.7067 | 0.361 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5737 | 0.000 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6653 | 0.031 | 4 |
Na3Co2SbO6 (mp-561940) | 0.6780 | 0.015 | 4 |
Na3Co2SbO6 (mp-19087) | 0.6186 | 0.000 | 4 |
SbTe (mp-7716) | 0.5278 | 0.009 | 2 |
Bi8Se7 (mp-680214) | 0.4931 | 0.009 | 2 |
Ag2O (mp-7711) | 0.4321 | 0.120 | 2 |
TlS (mp-998912) | 0.4696 | 0.062 | 2 |
Sb2Te3 (mp-1201) | 0.5252 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6142 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Er_3 S |
Final Energy/Atom-5.3006 eV |
Corrected Energy-22.2085 eV
Uncorrected energy = -21.2025 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Corrected energy = -22.2085 eV
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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)