Final Magnetic Moment0.071 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-0.418 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density13.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaPd3 |
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] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.000 | 26.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.004 | 107.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.009 | 53.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.010 | 107.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.014 | 107.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.022 | 188.1 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.025 | 107.5 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.064 | 260.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.073 | 80.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.073 | 349.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.079 | 260.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.083 | 241.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.100 | 107.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.102 | 188.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.112 | 130.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.132 | 322.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.146 | 214.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.160 | 130.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.162 | 214.9 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.176 | 260.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.187 | 349.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.187 | 130.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.209 | 53.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.238 | 214.9 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.254 | 130.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.259 | 130.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.277 | 130.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.280 | 241.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.294 | 26.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.296 | 26.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.327 | 214.9 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.339 | 322.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.364 | 214.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.389 | 322.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.411 | 130.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.443 | 295.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.468 | 130.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.472 | 188.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.478 | 26.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.480 | 107.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.501 | 80.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.523 | 130.4 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.633 | 53.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.639 | 161.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.662 | 188.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.665 | 188.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.695 | 322.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.702 | 80.6 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.703 | 268.7 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.718 | 295.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
339 | 158 | 127 | 0 | 0 | 0 |
158 | 339 | 127 | 0 | 0 | 0 |
127 | 127 | 308 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 90 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1.5 | -1 | 0 | 0 | 0 |
-1.5 | 4 | -1 | 0 | 0 | 0 |
-1 | -1 | 4.1 | 0 | 0 | 0 |
0 | 0 | 0 | 17.7 | 0 | 0 |
0 | 0 | 0 | 0 | 17.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.1 |
Shear Modulus GV79 GPa |
Bulk Modulus KV201 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR199 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH200 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4776 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4473 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3237 | 0.193 | 4 |
Mn2Au5 (mp-30410) | 0.3267 | 0.018 | 2 |
TaCo3 (mp-7851) | 0.3114 | 0.000 | 2 |
HfNi3 (mp-12174) | 0.2933 | 0.000 | 2 |
MgZn2 (mp-1094432) | 0.3287 | 0.098 | 2 |
HfNi3 (mp-7285) | 0.3175 | 0.002 | 2 |
K (mp-972981) | 0.5259 | 0.008 | 1 |
Tl (mp-972351) | 0.4739 | 0.000 | 1 |
Hg (mp-569360) | 0.4623 | 0.001 | 1 |
Si (mp-1094057) | 0.5201 | 0.516 | 1 |
Pr (mp-1059528) | 0.4780 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Pd |
Final Energy/Atom-7.2645 eV |
Corrected Energy-290.5803 eV
-290.5803 eV = -290.5803 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)