Final Magnetic Moment0.000 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-0.174 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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*
|
SubclassificationES†
|
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) | <1 0 0> | <1 0 1> | 254.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 276.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 197.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 276.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 276.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 158.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 225.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 276.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 197.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 225.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 276.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 276.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 276.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 130.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 225.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 118.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 225.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 225.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 197.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 118.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 254.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 225.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 316.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 276.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 276.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 197.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 118.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 118.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 75.2 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 118.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 276.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 158.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 130.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 118.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 276.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 225.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 254.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 225.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 316.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 225.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 300.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 316.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 130.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 158.0 |
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 |
---|---|---|---|
HoInPt4 (mp-1025022) | 0.0791 | 0.050 | 3 |
YbMgCu4 (mp-1025021) | 0.0790 | 0.000 | 3 |
YbCdCu4 (mp-12009) | 0.0790 | 0.000 | 3 |
LuNi4Sn (mp-568552) | 0.0790 | 0.001 | 3 |
YbInCu4 (mp-569661) | 0.0790 | 0.000 | 3 |
Li2Ca (mp-570466) | 0.0494 | 0.000 | 2 |
MgZn2 (mp-978269) | 0.0598 | 0.000 | 2 |
KNa2 (mp-570786) | 0.0489 | 0.003 | 2 |
TbFe2 (mp-1072165) | 0.0550 | 0.187 | 2 |
ScFe2 (mp-1095443) | 0.0703 | 0.000 | 2 |
Co (mp-1072089) | 0.0797 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Pb_d |
Final Energy/Atom-3.0194 eV |
Corrected Energy-36.2329 eV
Uncorrected energy = -36.2329 eV
Corrected energy = -36.2329 eV
|
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)