Final Magnetic Moment0.076 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 / Atom0.090 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.289 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. |
Density7.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2Sn3 + 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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 145.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 172.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 239.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 59.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 171.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 340.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 239.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 194.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 172.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 241.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 276.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 171.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 59.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 340.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 239.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 172.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 276.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 171.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 276.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 243.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 194.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.8 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 340.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 340.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 241.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 239.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 299.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 340.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 239.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 136.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 310.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 299.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 241.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 172.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 97.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 97.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 102.7 |
BN (mp-984) | <1 0 0> | <1 1 1> | 137.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 243.1 |
BN (mp-984) | <1 1 0> | <1 0 1> | 340.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 340.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 179.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 136.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg6SnB (mp-1099300) | 0.1796 | 0.445 | 3 |
TiCuNi2 (mp-1079193) | 0.1939 | 0.021 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3575 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2577 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3691 | 0.193 | 4 |
Ce3Pa (mp-985284) | 0.0616 | 0.114 | 2 |
Ge3B (mp-976080) | 0.0973 | 0.982 | 2 |
Tl3Os (mp-1005760) | 0.0700 | 0.972 | 2 |
Ce2Mg (mp-1039288) | 0.1146 | 0.115 | 2 |
Mg3Sb (mp-1094548) | 0.1168 | 0.101 | 2 |
Cr (mp-89) | 0.2078 | 0.420 | 1 |
Tl (mp-972351) | 0.1900 | 0.000 | 1 |
Er (mp-99) | 0.2320 | 0.010 | 1 |
Ce (mp-20736) | 0.1749 | 0.097 | 1 |
Ho (mp-144) | 0.2321 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Sn_d |
Final Energy/Atom-4.8784 eV |
Corrected Energy-39.0272 eV
-39.0272 eV = -39.0272 eV (uncorrected energy)
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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)