Final Magnetic Moment0.001 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-0.525 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density6.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy10Si17 + 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | <0 0 1> | 102.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 283.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 283.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 129.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 161.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 146.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 161.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 109.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 279.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 234.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 219.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 152.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 209.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 284.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 102.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 196.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 242.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 335.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 157.8 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 284.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 278.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 157.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 189.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 251.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 209.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 307.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 283.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 219.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 223.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 220.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 234.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 161.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 146.6 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 157.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 111.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 48.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 242.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
90 | 127 | 55 | 0 | 0 | 0 |
127 | 90 | 55 | 0 | 0 | 0 |
55 | 55 | 140 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | -19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-10.5 | 16.2 | -2.3 | 0 | 0 | 0 |
16.2 | -10.5 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 8.9 | 0 | 0 | 0 |
0 | 0 | 0 | 18.7 | 0 | 0 |
0 | 0 | 0 | 0 | 18.7 | 0 |
0 | 0 | 0 | 0 | 0 | -53.4 |
Shear Modulus GV23 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR-105 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH-41 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy-6.10 |
Poisson's Ratio0.77 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrNiSb (mp-1024955) | 0.0041 | 0.000 | 3 |
SrCuBi (mp-30451) | 0.0000 | 0.035 | 3 |
CaZnGe (mp-16263) | 0.0040 | 0.000 | 3 |
SmPPt (mp-10738) | 0.0110 | 0.000 | 3 |
EuPAu (mp-22783) | 0.0110 | 0.000 | 3 |
USi2 (mp-980) | 0.0143 | 0.060 | 2 |
UGa2 (mp-20632) | 0.0321 | 0.246 | 2 |
PuSi2 (mp-10186) | 0.0175 | 0.000 | 2 |
HoSi2 (mp-1752) | 0.0144 | 0.087 | 2 |
ErSi2 (mp-2145) | 0.0150 | 0.058 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Si |
Final Energy/Atom-5.6763 eV |
Corrected Energy-17.0290 eV
-17.0290 eV = -17.0290 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)