Final Magnetic Moment0.002 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-0.513 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.286 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. |
Density8.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa3Sb4Au3 + Sb |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 212.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 251.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 251.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 300.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 263.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 150.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 150.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 251.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 200.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 266.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 251.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 251.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 338.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 251.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 150.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 166.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 300.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 112.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 150.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 187.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 187.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 187.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 166.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 112.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 338.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 166.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 318.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 338.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 112.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 300.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 112.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 187.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.1 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 251.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 166.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 166.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 300.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 112.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErAu2 (mp-2466) | 0.1792 | 0.000 | 2 |
YAu2 (mp-1018113) | 0.1781 | 0.000 | 2 |
Si2W (mp-1620) | 0.1781 | 0.000 | 2 |
CrSi2 (mp-1222) | 0.1686 | 0.013 | 2 |
CrSi2 (mp-11191) | 0.1686 | 0.013 | 2 |
Si (mp-1056579) | 0.2392 | 0.486 | 1 |
Sc (mp-601273) | 0.2167 | 0.128 | 1 |
Pa (mp-62) | 0.1859 | 0.027 | 1 |
Cu (mp-1059259) | 0.4333 | 0.143 | 1 |
Sn (mp-55) | 0.3534 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Sb Au |
Final Energy/Atom-4.6299 eV |
Corrected Energy-37.0394 eV
-37.0394 eV = -37.0394 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)