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-0.520 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density11.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToErAu2 + Si |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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) | <0 0 1> | <1 0 0> | 305.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 181.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 141.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 218.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 218.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 321.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 321.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 236.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 108.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 253.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 163.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 330.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 189.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 305.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 163.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 141.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 87.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 217.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 305.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 330.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 308.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 330.7 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 257.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 349.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 330.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 90.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 130.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 218.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 326.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 218.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 130.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 217.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 141.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 217.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 344.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 290.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 308.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 174.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 90.6 |
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 |
---|---|---|---|
Tb(SiAu)2 (mp-569577) | 0.0234 | 0.000 | 3 |
Ho(SiAu)2 (mp-569013) | 0.0156 | 0.000 | 3 |
Y(SiAu)2 (mp-570452) | 0.0153 | 0.000 | 3 |
Pu(SiAu)2 (mp-541381) | 0.0161 | 0.292 | 3 |
Dy(SiAu)2 (mp-2954) | 0.0091 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6427 | 0.000 | 4 |
EuGa4 (mp-21884) | 0.1825 | 0.000 | 2 |
YbGa4 (mp-1088) | 0.1742 | 0.000 | 2 |
CaGa4 (mp-1976) | 0.1765 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.1892 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.1737 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Si Au |
Final Energy/Atom-4.9131 eV |
Corrected Energy-24.5656 eV
-24.5656 eV = -24.5656 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)