Final Magnetic Moment0.033 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 / Atom0.066 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density8.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb + Cu |
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/m [176] |
Hall-P 6c |
Point Group6/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 216.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 216.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 300.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 216.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 300.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 225.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 263.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 346.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 216.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 260.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 216.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 260.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 150.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 216.8 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 216.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 260.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 260.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 263.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 300.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 303.5 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 150.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 260.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 260.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 263.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 346.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 216.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 216.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 86.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 130.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 303.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 260.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 346.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 86.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 303.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 173.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 300.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 346.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 225.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 216.8 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 216.8 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 225.3 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 216.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 303.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 303.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 130.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.7469 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6301 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.6177 | 0.193 | 4 |
Cu11Sb3 (mp-30596) | 0.2241 | 0.056 | 2 |
MgTi2 (mp-1094359) | 0.2455 | 0.150 | 2 |
Mg2Sn (mp-1094543) | 0.2343 | 0.083 | 2 |
Mg2Ga (mp-1094619) | 0.2487 | 0.078 | 2 |
Mg4Ti3 (mp-1094481) | 0.1912 | 0.142 | 2 |
Hg (mp-975272) | 0.5797 | 0.001 | 1 |
Tl (mp-972351) | 0.5629 | 0.000 | 1 |
Hg (mp-569360) | 0.4956 | 0.001 | 1 |
W (mp-1065340) | 0.5784 | 0.491 | 1 |
Cs (mp-1012110) | 0.5802 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Sb |
Final Energy/Atom-4.0399 eV |
Corrected Energy-105.0382 eV
-105.0382 eV = -105.0382 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)