Final Magnetic Moment1.457 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.400 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density5.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnN |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 139.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 235.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 251.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 80.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 189.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 98.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 251.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 98.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 241.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 83.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 134.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 189.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 235.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 325.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 232.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 80.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 170.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 121.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 232.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 197.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 294.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 232.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 224.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 189.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 212.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 311.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 138.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 241.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 293.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 155.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 134.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 189.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 235.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 134.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 189.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 201.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 144.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 174.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 159.6 |
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 |
---|---|---|---|
Cu2GeTe3 (mp-674953) | 0.2432 | 0.007 | 3 |
ZnCdS2 (mp-971712) | 0.2495 | 0.018 | 3 |
Ga2BiAs (mp-1018076) | 0.2554 | 0.064 | 3 |
Cu2SiS3 (mp-15895) | 0.2320 | 0.009 | 3 |
Cu2SiSe3 (mp-15896) | 0.2233 | 0.000 | 3 |
CdCu2SnTe4 (mp-1091413) | 0.2339 | 0.011 | 4 |
CdCu2SnSe4 (mp-16565) | 0.2457 | 0.005 | 4 |
CdCu2SnS4 (mp-1078292) | 0.2665 | 0.000 | 4 |
Cu2SnHgTe4 (mp-1079012) | 0.2428 | 0.004 | 4 |
Cu2SnHgSe4 (mp-16566) | 0.2645 | 0.000 | 4 |
AuS (mp-984598) | 0.1114 | 0.105 | 2 |
RhI (mp-975142) | 0.0556 | 0.561 | 2 |
SnB (mp-978886) | 0.1623 | 0.771 | 2 |
RuI (mp-974315) | 0.0963 | 0.867 | 2 |
PdN (mp-1018018) | 0.0957 | 0.863 | 2 |
Sn (mp-949028) | 0.3040 | 0.030 | 1 |
Si (mp-971662) | 0.3044 | 0.064 | 1 |
Ge (mp-1007760) | 0.3692 | 0.022 | 1 |
Si (mp-165) | 0.3625 | 0.013 | 1 |
C (mp-47) | 0.3608 | 0.162 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv N |
Final Energy/Atom-8.9575 eV |
Corrected Energy-35.8299 eV
-35.8299 eV = -35.8299 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)