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-2.583 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density7.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAu2O3 + Y2O3 + Au |
Band Gap2.700 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 |
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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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) | <1 0 1> | <0 0 1> | 302.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 145.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 257.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 78.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 123.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 291.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 151.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 151.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 226.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 226.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 212.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 78.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 131.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 235.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 145.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 226.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 175.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 219.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 279.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 226.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 44.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 226.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 151.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 212.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 22.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 175.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 168.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 303.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 76.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 263.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 44.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 302.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 350.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 316.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 219.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 212.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
177 | 77 | 95 | 0 | 0 | 0 |
77 | 177 | 95 | 0 | 0 | 0 |
95 | 95 | 253 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.7 | -2.2 | -2.1 | 0 | 0 | 0 |
-2.2 | 7.7 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 101.7 | 0 | 0 |
0 | 0 | 0 | 0 | 101.7 | 0 |
0 | 0 | 0 | 0 | 0 | 19.9 |
Shear Modulus GV37 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR122 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy4.56 |
Poisson's Ratio0.40 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Au O |
Final Energy/Atom-7.1407 eV |
Corrected Energy-59.8739 eV
Uncorrected energy = -57.1259 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -59.8739 eV
|
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)