Final Magnetic Moment0.199 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-0.481 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. |
Density11.01 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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) | <1 0 0> | <1 0 0> | 273.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 204.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 159.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 221.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 155.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 54.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 255.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 164.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 200.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 146.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 292.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 38.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 221.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 145.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 155.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 116.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 221.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 146.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 200.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 328.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 38.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 221.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 346.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 221.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 204.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 233.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 311.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 204.2 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 38.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 221.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 155.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 146.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 292.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 204.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 237.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 200.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 146.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 200.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 155.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 91.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 87.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 54.8 |
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 |
---|---|---|---|
CaHgPb (mp-20879) | 0.2220 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.0788 | 0.080 | 3 |
SmTlCd (mp-1019255) | 0.2517 | 0.002 | 3 |
CeTlCd (mp-1018668) | 0.1919 | 0.045 | 3 |
CeInCu (mp-1077348) | 0.1866 | 0.133 | 3 |
Na2S (mp-8374) | 0.0144 | 0.103 | 2 |
SrF2 (mp-1019258) | 0.0601 | 0.171 | 2 |
YbHg2 (mp-570749) | 0.0385 | 0.025 | 2 |
ThAu2 (mp-1025) | 0.0237 | 0.000 | 2 |
YCd2 (mp-1062215) | 0.0559 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Hg |
Final Energy/Atom-2.3292 eV |
Corrected Energy-6.9875 eV
-6.9875 eV = -6.9875 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)