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-0.173 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. |
Density10.62 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | 187.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 292.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 132.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 131.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 141.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 239.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 212.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 263.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 141.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 208.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 106.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 263.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 212.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 285.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 176.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 148.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 313.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 212.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 285.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 141.4 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 247.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 292.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 263.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 256.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 20.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 141.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 199.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 256.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 83.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 186.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 212.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 164.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 247.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 256.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 280.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 313.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 282.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 176.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 176.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 256.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 313.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
136 | 56 | 43 | 0 | 0 | 0 |
56 | 136 | 43 | 0 | 0 | 0 |
43 | 43 | 99 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -3 | -2.8 | 0 | 0 | 0 |
-3 | 9.4 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 12.5 | 0 | 0 | 0 |
0 | 0 | 0 | 32.7 | 0 | 0 |
0 | 0 | 0 | 0 | 32.7 | 0 |
0 | 0 | 0 | 0 | 0 | 24.9 |
Shear Modulus GV36 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH71 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAlPt (mp-1025063) | 0.2999 | 0.102 | 3 |
MnNiGe (mp-21090) | 0.3789 | 0.030 | 3 |
YbHgPb (mp-571493) | 0.3447 | 0.082 | 3 |
MnNiGe (mp-583202) | 0.3758 | 0.323 | 3 |
CeTlCd (mp-1018668) | 0.1080 | 0.052 | 3 |
SmCd2 (mp-30495) | 0.0466 | 0.000 | 2 |
NdCd2 (mp-1097979) | 0.0433 | 0.000 | 2 |
PrCd2 (mp-2324) | 0.0027 | 0.000 | 2 |
TmCd2 (mp-11311) | 0.0375 | 0.000 | 2 |
DyCd2 (mp-1061876) | 0.0396 | 0.000 | 2 |
Ti (mp-72) | 0.7085 | 0.000 | 1 |
Hf (mp-1009460) | 0.7190 | 0.045 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Ag |
Final Energy/Atom-4.5324 eV |
Corrected Energy-13.5973 eV
-13.5973 eV = -13.5973 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)