Final Magnetic Moment0.003 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-0.298 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 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> | 78.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 140.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 332.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 242.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 372.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 218.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 280.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 372.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 78.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 254.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 280.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 254.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 97.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 137.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 254.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 210.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 97.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 97.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 254.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 58.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 332.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 218.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 210.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 245.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 218.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 137.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 254.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 234.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 313.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 78.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 218.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 97.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 234.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 313.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 137.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 313.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 78.3 |
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 |
---|---|---|---|
NaLi5N2 (mp-29929) | 0.4086 | 0.247 | 3 |
Li8Al3Si5 (mp-30134) | 0.4645 | 0.208 | 3 |
MnIn2W (mp-632623) | 0.4887 | 0.704 | 3 |
ThInAg2 (mp-862932) | 0.4808 | 0.000 | 3 |
GdCdPd2 (mp-866034) | 0.4867 | 1.289 | 3 |
VFeCoGe (mp-1063914) | 0.5211 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.5211 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.5211 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.5211 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.5211 | 0.029 | 4 |
Li8Pb3 (mp-27587) | 0.2137 | 0.000 | 2 |
Li13Sn5 (mp-30769) | 0.2839 | 0.001 | 2 |
Li13In3 (mp-510430) | 0.2469 | 0.000 | 2 |
Li5In4 (mp-1079408) | 0.2227 | 0.000 | 2 |
Li5Tl2 (mp-12283) | 0.2251 | 0.000 | 2 |
Cs (mp-1) | 0.5092 | 0.039 | 1 |
Li (mp-567337) | 0.4869 | 0.010 | 1 |
Hg (mp-1017981) | 0.4907 | 0.001 | 1 |
Sb (mp-7761) | 0.5040 | 0.239 | 1 |
V (mp-146) | 0.5054 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv In_d |
Final Energy/Atom-2.5437 eV |
Corrected Energy-12.7183 eV
-12.7183 eV = -12.7183 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)