Final Magnetic Moment0.255 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-0.328 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. |
Density9.66 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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> | 72.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 120.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 69.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 195.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 169.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 265.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 104.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 139.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 127.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 290.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 297.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 127.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 290.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 241.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 120.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 127.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 314.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 120.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 34.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 139.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 314.2 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 195.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 314.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 325.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 339.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 339.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 244.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 254.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 174.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 209.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 314.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 127.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 314.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 217.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 72.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 127.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 244.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 314.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 169.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
106 | 53 | 26 | 0 | 0 | 0 |
53 | 106 | 26 | 0 | 0 | 0 |
26 | 26 | 108 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.9 | -6.1 | -1.7 | 0 | 0 | 0 |
-6.1 | 12.9 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 30.4 | 0 | 0 |
0 | 0 | 0 | 0 | 30.4 | 0 |
0 | 0 | 0 | 0 | 0 | 38.1 |
Shear Modulus GV33 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrCoGe (mp-10394) | 0.0370 | 0.136 | 3 |
CoNiSn (mp-20237) | 0.0489 | 0.161 | 3 |
TiGaPt (mp-22662) | 0.0120 | 0.000 | 3 |
MnAlPt (mp-10892) | 0.0209 | 0.422 | 3 |
MnCoGe (mp-20565) | 0.0373 | 0.245 | 3 |
Nd2In (mp-21295) | 0.0175 | 0.006 | 2 |
Co2Ge (mp-1667) | 0.0073 | 0.085 | 2 |
Tm2In (mp-21486) | 0.0120 | 0.000 | 2 |
Y2In (mp-21294) | 0.0082 | 0.000 | 2 |
Pr2In (mp-19854) | 0.0120 | 0.009 | 2 |
Ti (mp-72) | 0.0897 | 0.000 | 1 |
Li (mp-1063005) | 0.3981 | 0.019 | 1 |
Hf (mp-1009460) | 0.1005 | 0.045 | 1 |
Hg (mp-10861) | 0.3725 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 In_d |
Final Energy/Atom-4.2588 eV |
Corrected Energy-25.5526 eV
-25.5526 eV = -25.5526 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)