Final Magnetic Moment0.007 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 / Atom0.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density0.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK + Na |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 273.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 336.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 157.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 336.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 336.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 240.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 192.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 240.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 240.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 144.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 336.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 336.2 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 273.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 91.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 144.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 336.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 240.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 192.1 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 164.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 192.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 336.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 273.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 182.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 288.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 273.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 336.2 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 157.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 336.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 192.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 336.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 273.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 48.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 273.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 192.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 336.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 336.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 240.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 273.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 273.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 144.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 336.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 273.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 336.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 192.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 336.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 273.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 192.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 336.2 |
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 |
---|---|---|---|
YbMgCu4 (mp-1025021) | 0.0791 | 0.000 | 3 |
YbCdCu4 (mp-12009) | 0.0791 | 0.000 | 3 |
GdNi4Au (mp-1071438) | 0.0791 | 0.855 | 3 |
YbInCu4 (mp-569661) | 0.0791 | 0.000 | 3 |
YbCu4Pd (mp-1077750) | 0.0791 | 0.000 | 3 |
Li2Ca (mp-570466) | 0.0099 | 0.000 | 2 |
CsK2 (mp-30577) | 0.0302 | 0.025 | 2 |
MgNi2 (mp-2675) | 0.0465 | 0.000 | 2 |
ScFe2 (mp-1095443) | 0.0270 | 0.000 | 2 |
ErMn2 (mp-11855) | 0.0386 | 0.041 | 2 |
Co (mp-1072089) | 0.0796 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv |
Final Energy/Atom-1.2419 eV |
Corrected Energy-14.9032 eV
-14.9032 eV = -14.9032 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)