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-0.242 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density7.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy2Zn17 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 236.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 279.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 136.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 69.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 69.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 209.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 315.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 315.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 315.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 209.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 315.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 209.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 315.3 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 210.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 157.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 279.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 78.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 279.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 69.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 279.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 210.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 279.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 236.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 78.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 315.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 78.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 236.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 157.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 315.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 78.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 209.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 153.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 153.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 279.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 69.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 136.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 209.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 209.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 78.8 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 279.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce(Al5Ru)2 (mp-31364) | 0.7152 | 0.000 | 3 |
Th(Al5Fe)2 (mp-568030) | 0.7176 | 0.000 | 3 |
Ce2(Al5Ru)3 (mp-567554) | 0.7361 | 0.000 | 3 |
Ce2Zn17 (mp-978252) | 0.1096 | 0.010 | 2 |
Tb2Zn17 (mp-30880) | 0.0338 | 0.002 | 2 |
Pr2Zn17 (mp-976812) | 0.1393 | 0.003 | 2 |
La2Mg17 (mp-30752) | 0.1033 | 0.002 | 2 |
U2Zn17 (mp-569518) | 0.0768 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Zn |
Final Energy/Atom-1.8538 eV |
Corrected Energy-70.4435 eV
-70.4435 eV = -70.4435 eV (uncorrected energy)
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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)