Final Magnetic Moment2.005 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-2.904 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPdF3 + Li3AlF6 + AlF3 + Pd |
Band Gap1.055 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 MauguinP31c [163] |
Hall-P 3 2c |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 46.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 328.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 289.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 243.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 243.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 259.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 289.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 223.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 328.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 334.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 140.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 243.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 81.3 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 168.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 356.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 281.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 140.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 111.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 207.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 200.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 356.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 259.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 81.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 89.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 311.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 155.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 259.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 89.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 162.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 234.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 267.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 259.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 356.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 243.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 89.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 289.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 267.6 |
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 |
---|---|---|---|
NaLuCl4 (mp-29001) | 0.2684 | 0.000 | 3 |
Li2GeF6 (mp-5368) | 0.3084 | 0.000 | 3 |
Li2MnF6 (mp-777332) | 0.1859 | 0.014 | 3 |
NaScCl4 (mp-29432) | 0.2749 | 0.000 | 3 |
Li2MnF6 (mp-765003) | 0.2407 | 0.000 | 3 |
LiCaCoF6 (mp-566194) | 0.1609 | 0.000 | 4 |
LiYbAlF6 (mp-10103) | 0.1198 | 0.000 | 4 |
LiCaAlF6 (mp-6134) | 0.1608 | 0.000 | 4 |
LiCdCoF6 (mp-566148) | 0.1194 | 0.001 | 4 |
LiCaGaF6 (mp-12829) | 0.1813 | 0.000 | 4 |
Rb2O (mp-755459) | 0.4423 | 0.018 | 2 |
CaCl2 (mp-571642) | 0.4170 | 0.001 | 2 |
SiO2 (mp-10948) | 0.4302 | 0.254 | 2 |
GeO2 (mp-10913) | 0.4511 | 0.041 | 2 |
YbBr2 (mp-571232) | 0.4521 | 0.001 | 2 |
SrLaMnRuO6 (mp-39239) | 0.7400 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Pd F |
Final Energy/Atom-5.0543 eV |
Corrected Energy-96.5209 eV
Uncorrected energy = -90.9769 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -96.5209 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)