Final Magnetic Moment0.229 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-0.365 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. |
Density7.39 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> | <1 0 1> | 205.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 274.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 161.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 88.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 55.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 256.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 285.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 164.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 264.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 293.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 235.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 158.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 222.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 147.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 117.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 264.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 146.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 156.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 253.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 23.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 235.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 158.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 161.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 222.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 222.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 205.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 323.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 235.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 313.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 205.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 222.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 264.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 235.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 293.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 78.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 205.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 207.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 201.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 294.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 146.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 73.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 253.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 73.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 31 | 31 | 0 | 0 | 0 |
31 | 101 | 31 | 0 | 0 | 0 |
31 | 31 | 45 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.8 | -1.5 | -8 | 0 | 0 | 0 |
-1.5 | 12.8 | -8 | 0 | 0 | 0 |
-8 | -8 | 33.6 | 0 | 0 | 0 |
0 | 0 | 0 | 48.8 | 0 | 0 |
0 | 0 | 0 | 0 | 48.8 | 0 |
0 | 0 | 0 | 0 | 0 | 28.7 |
Shear Modulus GV25 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR41 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy0.97 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHgPb (mp-20879) | 0.2867 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.1440 | 0.082 | 3 |
SmTlCd (mp-1019255) | 0.3163 | 0.008 | 3 |
CeTlCd (mp-1018668) | 0.1299 | 0.052 | 3 |
CeInCu (mp-1077348) | 0.2513 | 0.133 | 3 |
SrF2 (mp-1019258) | 0.0143 | 0.171 | 2 |
Co2As (mp-22210) | 0.0206 | 0.253 | 2 |
YbHg2 (mp-570749) | 0.0285 | 0.025 | 2 |
Cs2Pt (mp-13548) | 0.0341 | 0.041 | 2 |
DyHg2 (mp-1062437) | 0.0161 | 0.015 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Cd |
Final Energy/Atom-2.6258 eV |
Corrected Energy-7.8775 eV
-7.8775 eV = -7.8775 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)