Final Magnetic Moment0.554 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-0.387 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. |
Density5.67 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 126.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 73.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.3 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 273.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 146.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 178.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 109.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 89.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 133.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 177.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 222.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 227.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 227.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 311.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 311.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 146.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 183.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 109.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 267.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 329.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 222.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 329.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 151.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 219.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 133.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 133.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 177.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 133.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 253.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 329.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 177.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 146.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 329.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 146.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 253.6 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 204.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 133.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 329.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 267.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 178.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 267.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 202.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 126.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 177.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
89 | 55 | 24 | 0 | 0 | 0 |
55 | 89 | 24 | 0 | 0 | 0 |
24 | 24 | 94 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.6 | -11 | -2 | 0 | 0 | 0 |
-11 | 18.6 | -2 | 0 | 0 | 0 |
-2 | -2 | 11.6 | 0 | 0 | 0 |
0 | 0 | 0 | 30.8 | 0 | 0 |
0 | 0 | 0 | 0 | 30.8 | 0 |
0 | 0 | 0 | 0 | 0 | 59.1 |
Shear Modulus GV28 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrCoGe (mp-10394) | 0.0452 | 0.136 | 3 |
CoNiSn (mp-20237) | 0.0571 | 0.161 | 3 |
TiGaPt (mp-22662) | 0.0202 | 0.000 | 3 |
MnAlPt (mp-10892) | 0.0127 | 0.422 | 3 |
MnCoGe (mp-20565) | 0.0291 | 0.245 | 3 |
ThRh2 (mp-568337) | 0.0127 | 0.000 | 2 |
Co2Ge (mp-1667) | 0.0017 | 0.085 | 2 |
Tm2In (mp-21486) | 0.0202 | 0.000 | 2 |
Lu2In (mp-1250) | 0.0082 | 0.000 | 2 |
Pr2In (mp-19854) | 0.0202 | 0.009 | 2 |
Ti (mp-72) | 0.0979 | 0.000 | 1 |
Li (mp-1063005) | 0.4063 | 0.019 | 1 |
Hf (mp-1009460) | 0.1087 | 0.045 | 1 |
Hg (mp-10861) | 0.3807 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv In_d |
Final Energy/Atom-5.6150 eV |
Corrected Energy-33.6902 eV
-33.6902 eV = -33.6902 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)