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-0.719 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. |
Density14.98 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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%)
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> | 80.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 143.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 132.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 115.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 282.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 116.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 166.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 182.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 132.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 265.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 35.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 140.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 261.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 216.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 115.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 210.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 182.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 261.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 216.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 149.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 182.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 315.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 339.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 287.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 182.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 166.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 316.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 208.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 182.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 161.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 315.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 315.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 261.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 100.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 140.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 140.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 66.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 80.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 175.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 259.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 345.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 261.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 175.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
199 | 131 | 82 | 0 | 0 | 0 |
131 | 199 | 82 | 0 | 0 | 0 |
82 | 82 | 129 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.6 | -5.1 | -2.9 | 0 | 0 | 0 |
-5.1 | 9.6 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 11.4 | 0 | 0 | 0 |
0 | 0 | 0 | 34.1 | 0 | 0 |
0 | 0 | 0 | 0 | 34.1 | 0 |
0 | 0 | 0 | 0 | 0 | 29.4 |
Shear Modulus GV34 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR112 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHgPb (mp-20879) | 0.1984 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.0552 | 0.082 | 3 |
SmTlCd (mp-1019255) | 0.2281 | 0.008 | 3 |
CeTlCd (mp-1018668) | 0.2151 | 0.052 | 3 |
CeInCu (mp-1077348) | 0.1630 | 0.133 | 3 |
Na2S (mp-8374) | 0.0379 | 0.103 | 2 |
LaHg2 (mp-1063045) | 0.0237 | 0.000 | 2 |
YbHg2 (mp-570749) | 0.0620 | 0.025 | 2 |
CaHg2 (mp-11287) | 0.0667 | 0.002 | 2 |
YCd2 (mp-1062215) | 0.0721 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Au |
Final Energy/Atom-5.3731 eV |
Corrected Energy-16.1192 eV
-16.1192 eV = -16.1192 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)