Final Magnetic Moment0.034 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 / Atom0.025 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density1.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs + K |
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 |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
|
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 284.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 284.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 284.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 284.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 213.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 71.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 284.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 71.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 71.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 284.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 213.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 213.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 152.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 213.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 71.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 284.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 284.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 213.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 152.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 134.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 134.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 213.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 213.6 |
C (mp-48) | <1 0 0> | <1 0 0> | 134.6 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 134.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 284.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 284.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 142.4 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 142.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 284.8 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 284.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 152.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 71.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 213.6 |
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 |
---|---|---|---|
CaMgNi4 (mp-13434) | 0.0907 | 0.009 | 3 |
TmInNi4 (mp-20896) | 0.0907 | 0.000 | 3 |
ErCu4Au (mp-1077290) | 0.0907 | 0.000 | 3 |
YbCu4Ni (mp-1077341) | 0.0907 | 0.073 | 3 |
LaInPt4 (mp-1077796) | 0.0907 | 0.000 | 3 |
Li2Ca (mp-570466) | 0.0263 | 0.000 | 2 |
NbFe2 (mp-568901) | 0.0252 | 0.022 | 2 |
KNa2 (mp-570786) | 0.0302 | 0.003 | 2 |
ScFe2 (mp-1095443) | 0.0048 | 0.000 | 2 |
ErMn2 (mp-11855) | 0.0197 | 0.041 | 2 |
Co (mp-1072089) | 0.0920 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv K_sv |
Final Energy/Atom-1.0138 eV |
Corrected Energy-12.1658 eV
-12.1658 eV = -12.1658 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)