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-0.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.234 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. |
Density9.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToErAgGe |
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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 186.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 240.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 156.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 232.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 270.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 270.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 325.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 209.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 300.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 325.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 208.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 240.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 300.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 240.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 240.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 210.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 240.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 150.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 120.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 325.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 240.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 30.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 210.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 279.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 311.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 240.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 156.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 325.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 240.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 240.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 259.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 330.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 232.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 52.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 259.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 259.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 120.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 120.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 325.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 276.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 110.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 232.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 210.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 221.4 |
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 |
---|---|---|---|
HoAgGe (mp-7093) | 0.0178 | 0.138 | 3 |
TbAgGe (mp-10079) | 0.0345 | 0.165 | 3 |
DyAgGe (mp-21045) | 0.0812 | 0.238 | 3 |
CoNiAs (mp-1079542) | 0.2224 | 0.062 | 3 |
CrPPd (mp-1087537) | 0.0607 | 0.115 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.5818 | 0.000 | 4 |
Mg3Al9FeSi5 (mp-7062) | 0.4857 | 0.006 | 4 |
LiYb2InGe2 (mp-977355) | 0.7041 | 0.000 | 4 |
Mg3Al8FeSi6 (mp-571315) | 0.6447 | 0.141 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.5816 | 0.088 | 4 |
SiPd2 (mp-697068) | 0.2462 | 0.000 | 2 |
CeSe2 (mp-1021484) | 0.2646 | 0.019 | 2 |
Mn2P (mp-1849) | 0.3004 | 0.000 | 2 |
Ni2P (mp-21167) | 0.2724 | 0.000 | 2 |
AsPd2 (mp-1080831) | 0.1723 | 0.008 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Ag Ge_d |
Final Energy/Atom-4.4171 eV |
Corrected Energy-39.7535 eV
-39.7535 eV = -39.7535 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)