Final Magnetic Moment0.002 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-0.070 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. |
Density4.78 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnO (mp-2133) | <1 0 0> | <1 0 0> | -0.422 | 209.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | -0.372 | 209.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | -0.285 | 209.2 |
CdS (mp-672) | <1 1 0> | <1 1 1> | -0.140 | 247.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | -0.125 | 268.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | -0.117 | 268.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | -0.093 | 119.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | -0.071 | 270.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | -0.046 | 225.8 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | -0.044 | 90.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | -0.022 | 268.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | -0.021 | 135.4 |
Mg (mp-153) | <1 0 0> | <1 0 1> | -0.019 | 135.5 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | -0.014 | 270.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | -0.012 | 135.5 |
Si (mp-149) | <1 1 0> | <0 0 1> | -0.001 | 169.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | -0.001 | 237.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | -0.000 | 169.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.001 | 101.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.002 | 33.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.002 | 169.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.005 | 258.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.007 | 304.7 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 0.010 | 237.0 |
TeO2 (mp-2125) | <1 0 1> | <1 1 1> | 0.013 | 309.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.014 | 135.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.016 | 268.9 |
Al (mp-134) | <1 1 0> | <1 1 1> | 0.017 | 185.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 0.017 | 185.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.027 | 258.8 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 0.027 | 207.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.035 | 135.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.035 | 155.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 0.037 | 185.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.037 | 316.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.039 | 304.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.043 | 185.5 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.044 | 135.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.044 | 298.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.046 | 169.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.047 | 209.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 0.048 | 185.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.049 | 268.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.051 | 270.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.051 | 237.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.053 | 135.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.057 | 169.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.057 | 237.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.057 | 328.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 0.058 | 185.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 104 | 64 | 0 | 0 | 0 |
104 | 92 | 64 | 0 | 0 | 0 |
64 | 64 | 147 | 0 | 0 | 0 |
0 | 0 | 0 | -19 | 0 | 0 |
0 | 0 | 0 | 0 | -19 | 0 |
0 | 0 | 0 | 0 | 0 | -6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-38.7 | 45.9 | -3.1 | 0 | 0 | 0 |
45.9 | -38.7 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 9.5 | 0 | 0 | 0 |
0 | 0 | 0 | -52.1 | 0 | 0 |
0 | 0 | 0 | 0 | -52.1 | 0 |
0 | 0 | 0 | 0 | 0 | -169.3 |
Shear Modulus GV-2 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR-12 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH-7 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy-4.04 |
Poisson's Ratio0.54 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaCeMg6 (mp-1099118) | 0.1393 | 0.146 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4530 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2929 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4390 | 0.193 | 4 |
Tl3Ge (mp-981310) | 0.1021 | 0.170 | 2 |
Sm3Ag (mp-979714) | 0.0828 | 0.157 | 2 |
Ca3Tl (mp-984744) | 0.1029 | 0.005 | 2 |
ScHg3 (mp-30722) | 0.1023 | 0.000 | 2 |
LaMg3 (mp-1094169) | 0.0969 | 0.040 | 2 |
K (mp-972981) | 0.2860 | 0.008 | 1 |
Tl (mp-972351) | 0.2621 | 0.000 | 1 |
Hg (mp-569360) | 0.2827 | 0.001 | 1 |
Y (mp-1059189) | 0.2815 | 0.003 | 1 |
Ho (mp-144) | 0.2904 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Tc_pv |
Final Energy/Atom-7.4097 eV |
Corrected Energy-59.2780 eV
-59.2780 eV = -59.2780 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)