Final Magnetic Moment0.016 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-0.201 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. |
Density10.28 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) | <1 0 1> | <0 0 1> | 218.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 76.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 158.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 137.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 113.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 218.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 125.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 197.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 335.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 271.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 137.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 251.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 113.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 339.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 113.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 243.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 197.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 274.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 218.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 197.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 213.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 274.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 274.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 258.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 268.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 197.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 228.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 93.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 117.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 201.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 152.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 258.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 228.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 117.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 106.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 228.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 158.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
111 | 65 | 14 | 0 | 0 | 0 |
65 | 111 | 14 | 0 | 0 | 0 |
14 | 14 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.8 | -7.9 | -1.2 | 0 | 0 | 0 |
-7.9 | 13.8 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 14.5 | 0 | 0 | 0 |
0 | 0 | 0 | 30.4 | 0 | 0 |
0 | 0 | 0 | 0 | 30.4 | 0 |
0 | 0 | 0 | 0 | 0 | 43.4 |
Shear Modulus GV31 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdPbAu (mp-1018825) | 0.0106 | 0.039 | 3 |
YSnAu (mp-1072286) | 0.0086 | 0.090 | 3 |
DySnAu (mp-1072501) | 0.0135 | 0.096 | 3 |
YbAlGa (mp-1077295) | 0.0115 | 0.060 | 3 |
USbPd (mp-1077418) | 0.0187 | 0.233 | 3 |
ThZn2 (mp-7496) | 0.0053 | 0.000 | 2 |
NdAg2 (mp-567891) | 0.2381 | 0.007 | 2 |
BaHg2 (mp-11267) | 0.2324 | 0.000 | 2 |
CeO2 (mp-1018659) | 0.0759 | 0.429 | 2 |
SrHg2 (mp-11472) | 0.0714 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Cu_pv |
Final Energy/Atom-5.4052 eV |
Corrected Energy-16.2155 eV
-16.2155 eV = -16.2155 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)