Final Magnetic Moment0.001 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-0.026 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density4.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm2C3 + C |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 16.2 |
C (mp-48) | <1 1 1> | <1 0 1> | 233.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 280.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 303.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 140.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 178.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 101.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 140.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 121.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 161.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 193.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 344.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 194.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 182.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 350.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 161.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 115.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 259.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 154.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 245.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 233.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 243.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 303.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 263.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 350.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 182.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 344.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 129.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 182.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 259.8 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 154.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 65.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 182.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 154.5 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 280.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 292.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 280.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 181.6 |
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 |
---|---|---|---|
CsC8 (mp-28861) | 0.6691 | 0.000 | 2 |
LiC6 (mp-1001581) | 0.5147 | 0.002 | 2 |
KC8 (mp-28930) | 0.4427 | 0.000 | 2 |
RbC8 (mp-568643) | 0.4671 | 0.000 | 2 |
LiC12 (mp-1021323) | 0.6145 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 C |
Final Energy/Atom-8.6091 eV |
Corrected Energy-60.2635 eV
-60.2635 eV = -60.2635 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)