Final Magnetic Moment6.998 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-0.829 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density10.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGdSnAu |
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 |
Topological ClassificationSM*
|
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%)
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> | 77.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 142.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 162.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 246.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 249.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 178.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 308.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 284.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 77.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 253.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 284.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 258.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 284.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 253.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 246.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 249.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 203.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 249.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 308.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 185.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 253.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 284.2 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 284.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 253.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 58.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 233.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 308.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 106.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 323.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 162.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 194.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 253.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 97.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 258.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 284.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 175.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 97.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 97.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 77.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 320.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbAgSn (mp-31422) | 0.0983 | 0.000 | 3 |
YCuPb (mp-20865) | 0.0967 | 0.000 | 3 |
SmSnAu (mp-4304) | 0.0430 | 0.019 | 3 |
HoAgSn (mp-4311) | 0.0991 | 0.000 | 3 |
DyAgSn (mp-21198) | 0.0985 | 0.000 | 3 |
LiSm(CuP)2 (mp-973019) | 0.7275 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.7248 | 0.000 | 4 |
SrIn2 (mp-20074) | 0.3740 | 0.000 | 2 |
EuTl2 (mp-30630) | 0.3248 | 0.000 | 2 |
EuIn2 (mp-636316) | 0.3463 | 0.000 | 2 |
YbIn2 (mp-568058) | 0.3330 | 0.000 | 2 |
CaIn2 (mp-21068) | 0.3207 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Sn_d Au |
Final Energy/Atom-7.9484 eV |
Corrected Energy-47.6907 eV
-47.6907 eV = -47.6907 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)