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-0.227 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. |
Density12.73 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*
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 106.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 197.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 163.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 186.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 239.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 239.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 266.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 54.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 138.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 212.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 157.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 276.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 346.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 319.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 212.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 133.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 186.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 133.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 106.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 315.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 197.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 118.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 276.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 322.7 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 239.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 319.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 322.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 203.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 346.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 212.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 212.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 266.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 118.3 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 54.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UAl3Ni2 (mp-2903) | 0.0672 | 0.105 | 3 |
CeGa3Pd2 (mp-3494) | 0.0532 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.0363 | 0.080 | 3 |
CeAl3Pd2 (mp-4785) | 0.0795 | 0.000 | 3 |
LaGa3Pd2 (mp-21201) | 0.0260 | 0.000 | 3 |
HoFe5 (mp-2812) | 0.0055 | 0.002 | 2 |
NdZn5 (mp-30801) | 0.0119 | 0.000 | 2 |
EuNi5 (mp-22311) | 0.0035 | 0.000 | 2 |
SmCo5 (mp-1429) | 0.0035 | 0.131 | 2 |
LaNi5 (mp-991086) | 0.0138 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Au |
Final Energy/Atom-3.1399 eV |
Corrected Energy-18.8393 eV
-18.8393 eV = -18.8393 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)