Final Magnetic Moment0.102 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 / Atom0.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density5.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg149Zr + Zr |
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] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.002 | 35.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.002 | 140.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.002 | 245.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.016 | 170.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.024 | 35.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.024 | 230.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.024 | 35.1 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 0.030 | 284.8 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.036 | 240.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.037 | 175.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.038 | 230.2 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.038 | 140.2 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.039 | 328.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.040 | 230.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.041 | 315.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.042 | 170.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.043 | 230.2 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.043 | 315.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.046 | 170.9 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.047 | 192.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.049 | 105.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.051 | 328.8 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.053 | 192.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.058 | 284.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.061 | 267.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.062 | 245.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.067 | 245.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.068 | 170.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.071 | 328.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.071 | 175.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.072 | 315.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.074 | 170.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.077 | 164.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.079 | 284.8 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 0.080 | 341.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.081 | 197.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.092 | 263.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.092 | 175.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.095 | 361.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.100 | 105.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.100 | 245.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.105 | 65.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.105 | 105.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.108 | 32.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.110 | 170.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.111 | 245.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.123 | 230.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.127 | 280.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.131 | 284.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.132 | 144.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
127 | 59 | 54 | 0 | 0 | 0 |
59 | 127 | 54 | 0 | 0 | 0 |
54 | 54 | 129 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -3.8 | -3 | 0 | 0 | 0 |
-3.8 | 10.9 | -3 | 0 | 0 | 0 |
-3 | -3 | 10.2 | 0 | 0 | 0 |
0 | 0 | 0 | 28.3 | 0 | 0 |
0 | 0 | 0 | 0 | 28.3 | 0 |
0 | 0 | 0 | 0 | 0 | 29.6 |
Shear Modulus GV35 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaCaMg6 (mp-1099110) | 0.0202 | 0.110 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2501 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1791 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3857 | 0.193 | 4 |
Zn3Rh (mp-980200) | 0.0120 | 0.012 | 2 |
K3Rb (mp-976115) | 0.0133 | 0.022 | 2 |
Sc3In (mp-908953) | 0.0080 | 0.000 | 2 |
Sc3In (mp-19713) | 0.0054 | 0.000 | 2 |
LiMg3 (mp-1094602) | 0.0068 | 0.026 | 2 |
Eu (mp-21462) | 0.0359 | 0.046 | 1 |
Co (mp-987206) | 0.0353 | 0.000 | 1 |
Co (mp-54) | 0.0351 | 0.000 | 1 |
Na (mp-10172) | 0.0352 | 0.000 | 1 |
Cs (mp-11832) | 0.0352 | 0.035 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Zr_sv |
Final Energy/Atom-6.7770 eV |
Corrected Energy-54.2158 eV
-54.2158 eV = -54.2158 eV (uncorrected energy)
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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)