Final Magnetic Moment1.371 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-0.198 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. |
Density8.45 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 325.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 325.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 217.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 217.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 271.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 217.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 189.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 197.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 94.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 189.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 352.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 189.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 352.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 284.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 352.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 298.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 27.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 162.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 197.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 325.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 94.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 108.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 284.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 352.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 189.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 189.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 352.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 54.2 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 217.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 27.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 271.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 189.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 284.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 189.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 217.0 |
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 |
---|---|---|---|
U2AlCu3 (mp-7775) | 0.3220 | 0.155 | 3 |
U2Cr3Si (mp-9394) | 0.4278 | 0.136 | 3 |
U2AlCo3 (mp-30176) | 0.6795 | 0.055 | 3 |
U2Fe3Ge (mp-20917) | 0.5129 | 0.000 | 3 |
URe2 (mp-19890) | 0.2452 | 0.016 | 2 |
SiAg2 (mp-1095654) | 0.5163 | 0.513 | 2 |
LaMg2 (mp-1095697) | 0.5600 | 0.026 | 2 |
URe2 (mp-569480) | 0.6175 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Al |
Final Energy/Atom-6.4587 eV |
Corrected Energy-155.0094 eV
-155.0094 eV = -155.0094 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)