Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.118 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density8.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS + Au2S |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 201.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 361.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 359.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 308.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 214.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 269.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 120.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 329.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 209.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 241.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 232.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 160.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 269.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 329.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 187.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 241.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 321.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 278.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 321.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 185.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 254.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 269.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 134.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 139.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 174.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 139.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 241.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 269.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 241.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 120.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 174.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 308.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 174.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 93.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 232.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 13.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 214.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 239.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 239.8 |
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 |
---|---|---|---|
MnCu2SnS4 (mp-19722) | 0.2121 | 0.000 | 4 |
FeAg2SnS4 (mp-20002) | 0.2193 | 0.084 | 4 |
ZnGaNO (mp-558481) | 0.2162 | 0.059 | 4 |
ZnCu2SnS4 (mp-1025500) | 0.2197 | 0.000 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.2064 | 0.003 | 4 |
RhI (mp-975142) | 0.1326 | 0.442 | 2 |
HgN (mp-973674) | 0.1090 | 1.404 | 2 |
PdN (mp-1018018) | 0.0250 | 0.863 | 2 |
SnB (mp-978886) | 0.0447 | 0.771 | 2 |
MnN (mp-999517) | 0.0286 | 0.091 | 2 |
Cu2GeTe3 (mp-12806) | 0.1902 | 0.000 | 3 |
SiCu2Se3 (mp-15896) | 0.1932 | 0.000 | 3 |
Cu3AsS4 (mp-3345) | 0.1965 | 0.000 | 3 |
Cu2GeSe3 (mp-4728) | 0.1788 | 0.000 | 3 |
Cu2GeTe3 (mp-674953) | 0.1939 | 0.004 | 3 |
Ge (mp-1007760) | 0.2612 | 0.020 | 1 |
C (mp-47) | 0.2571 | 0.160 | 1 |
Si (mp-971662) | 0.2143 | 0.063 | 1 |
Sn (mp-949028) | 0.2131 | 0.027 | 1 |
Si (mp-165) | 0.2575 | 0.011 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: Au S |
Final Energy/Atom-3.4874 eV |
Corrected Energy-15.2764 eV
-15.2764 eV = -13.9495 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)