Final Magnetic Moment0.000 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 / Atom0.771 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.771 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. |
Density5.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB + Sn |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 106.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 35.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 127.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 70.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 164.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 237.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 163.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 224.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 40.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 169.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 203.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 164.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 153.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 237.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 82.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 164.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 184.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 211.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 40.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 117.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 224.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 131.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 237.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 305.8 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 203.7 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 117.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 203.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 47.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 210.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 258.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 224.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 141.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 224.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 289.6 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 289.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 153.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 153.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 210.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 248.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 177.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 177.4 |
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 |
---|---|---|---|
Cu2GeTe3 (mp-674953) | 0.1817 | 0.007 | 3 |
Cu2GeTe3 (mp-12806) | 0.1854 | 0.000 | 3 |
Cu2SiSe3 (mp-15896) | 0.1691 | 0.000 | 3 |
Cu2GeSe3 (mp-4728) | 0.1813 | 0.000 | 3 |
Ag2SnSe3 (mp-1096812) | 0.1859 | 0.000 | 3 |
GaFe2AgTe4 (mp-1079848) | 0.2072 | 0.411 | 4 |
MnCu2SnS4 (mp-19722) | 0.2047 | 0.000 | 4 |
MnCu2SnS4 (mp-986979) | 0.2040 | 0.000 | 4 |
ZnCu2SnS4 (mp-1025500) | 0.2117 | 0.003 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.2020 | 0.005 | 4 |
NiI (mp-973936) | 0.1324 | 0.232 | 2 |
AuS (mp-984598) | 0.0514 | 0.105 | 2 |
PbN (mp-973785) | 0.1114 | 0.650 | 2 |
HgN (mp-973674) | 0.0652 | 1.404 | 2 |
PdN (mp-1018018) | 0.1444 | 0.863 | 2 |
Sn (mp-949028) | 0.2482 | 0.030 | 1 |
Si (mp-971662) | 0.2496 | 0.064 | 1 |
Si (mp-149) | 0.2764 | 0.000 | 1 |
Sn (mp-117) | 0.2764 | 0.000 | 1 |
Ge (mp-32) | 0.2764 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d B |
Final Energy/Atom-4.5733 eV |
Corrected Energy-18.2932 eV
-18.2932 eV = -18.2932 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)