Final Magnetic Moment0.358 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.343 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. |
Density7.49 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) | <1 0 1> | <0 0 1> | 78.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 189.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 289.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 113.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 92.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 262.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 230.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 113.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 113.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 302.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 265.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 282.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 184.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 265.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 265.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 341.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 340.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.4 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 211.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 262.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 265.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 210.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 131.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 78.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 276.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 276.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 341.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 236.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 131.4 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 141.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 113.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 131.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 138.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 230.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 282.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 189.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 230.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 265.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 230.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 138.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 211.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
71 | 49 | 21 | 0 | 0 | 0 |
49 | 71 | 21 | 0 | 0 | 0 |
21 | 21 | 83 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.6 | -18.4 | -2.3 | 0 | 0 | 0 |
-18.4 | 27.6 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 13.2 | 0 | 0 | 0 |
0 | 0 | 0 | 38.4 | 0 | 0 |
0 | 0 | 0 | 0 | 38.4 | 0 |
0 | 0 | 0 | 0 | 0 | 92.1 |
Shear Modulus GV21 GPa |
Bulk Modulus KV45 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy1.26 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrCoGe (mp-10394) | 0.0153 | 0.136 | 3 |
CoNiSn (mp-20237) | 0.0272 | 0.161 | 3 |
FeCoGe (mp-1025047) | 0.0556 | 0.195 | 3 |
TiGaPt (mp-22662) | 0.0099 | 0.000 | 3 |
MnAlPt (mp-10892) | 0.0426 | 0.422 | 3 |
Er2In (mp-877) | 0.0021 | 0.000 | 2 |
Nd2Tl (mp-2816) | 0.0017 | 0.004 | 2 |
Ho2In (mp-20686) | 0.0027 | 0.000 | 2 |
Nd2In (mp-21295) | 0.0046 | 0.006 | 2 |
Pr2Tl (mp-12600) | 0.0000 | 0.017 | 2 |
Ti (mp-72) | 0.0680 | 0.000 | 1 |
Li (mp-1063005) | 0.3764 | 0.019 | 1 |
Hf (mp-1009460) | 0.0788 | 0.045 | 1 |
Hg (mp-10861) | 0.3508 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 In_d |
Final Energy/Atom-4.4055 eV |
Corrected Energy-26.4330 eV
-26.4330 eV = -26.4330 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)