Final Magnetic Moment0.001 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. |
Density6.80 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*
|
SubclassificationES†
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Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 140.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.003 | 35.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.004 | 245.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.004 | 328.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.007 | 55.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.010 | 175.0 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.011 | 315.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.011 | 315.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.013 | 332.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.013 | 332.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.014 | 105.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.017 | 160.3 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.019 | 288.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.019 | 245.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.019 | 35.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.019 | 175.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.020 | 35.0 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.020 | 245.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.025 | 55.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.025 | 224.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.026 | 175.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.026 | 256.4 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.031 | 175.0 |
Au (mp-81) | <1 1 0> | <1 1 1> | 0.031 | 196.9 |
CsI (mp-614603) | <1 1 0> | <1 1 1> | 0.032 | 262.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.033 | 175.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.033 | 224.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.034 | 128.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.034 | 288.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.035 | 224.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.039 | 245.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.040 | 105.0 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 0.040 | 196.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.040 | 142.4 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.045 | 280.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.046 | 245.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.050 | 288.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.052 | 332.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.053 | 237.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.053 | 332.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.056 | 175.0 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.057 | 224.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.058 | 245.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.060 | 55.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 0.060 | 328.2 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.062 | 277.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.064 | 245.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.065 | 96.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.067 | 315.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.068 | 105.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
60 | 38 | 37 | 0 | 0 | 0 |
38 | 60 | 37 | 0 | 0 | 0 |
37 | 37 | 58 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32.3 | -12 | -13.2 | 0 | 0 | 0 |
-12 | 32.3 | -13.2 | 0 | 0 | 0 |
-13.2 | -13.2 | 34.5 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 88.6 |
Shear Modulus GV12 GPa |
Bulk Modulus KV45 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2670 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1488 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3877 | 0.193 | 4 |
CeY3 (mp-1006351) | 0.0039 | 0.075 | 2 |
Tc3Os (mp-862779) | 0.0059 | 0.000 | 2 |
TcIr3 (mp-867345) | 0.0045 | 0.000 | 2 |
MoRh3 (mp-30787) | 0.0076 | 0.000 | 2 |
Mg3Zr (mp-1094466) | 0.0031 | 0.058 | 2 |
Tm (mp-1056924) | 0.0137 | 0.004 | 1 |
Ti (mp-46) | 0.0134 | 0.004 | 1 |
Hf (mp-103) | 0.0137 | 0.000 | 1 |
Fe (mp-136) | 0.0145 | 0.098 | 1 |
Sc (mp-1057622) | 0.0112 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Cd |
Final Energy/Atom-1.1620 eV |
Corrected Energy-9.2961 eV
-9.2961 eV = -9.2961 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)