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-0.442 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. |
Density4.67 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 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%)
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> | 106.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 312.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 118.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 207.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 236.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 148.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 325.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 62.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 256.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 312.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 312.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 187.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 118.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 277.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 177.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 148.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 178.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 249.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 249.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 324.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 266.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 187.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 325.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 205.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 59.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 249.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 178.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 325.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 312.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 62.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 207.3 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 312.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 324.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 312.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 256.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 178.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 106.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 312.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 296.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 207.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 249.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 277.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 296.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 249.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 138.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 266.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 142.4 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 312.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 53 | 38 | 0 | 0 | 0 |
53 | 101 | 38 | 0 | 0 | 0 |
38 | 38 | 163 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.2 | -6.8 | -1.7 | 0 | 0 | 0 |
-6.8 | 14.2 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 14.7 | 0 | 0 |
0 | 0 | 0 | 0 | 14.7 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Shear Modulus GV48 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy1.32 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrMg6Si (mp-1099336) | 0.4586 | 0.228 | 3 |
CeAl3 (mp-567305) | 0.0586 | 0.000 | 2 |
PmAl3 (mp-862980) | 0.0341 | 0.000 | 2 |
PmGa3 (mp-863682) | 0.0398 | 0.000 | 2 |
NdGa3 (mp-864621) | 0.0484 | 0.000 | 2 |
ThGa3 (mp-865450) | 0.0473 | 0.000 | 2 |
Mn (mp-542909) | 0.7119 | 0.053 | 1 |
W (mp-1065340) | 0.7215 | 0.491 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Al |
Final Energy/Atom-4.4313 eV |
Corrected Energy-35.4505 eV
-35.4505 eV = -35.4505 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)