Final Magnetic Moment0.132 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-0.380 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. |
Density12.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyHg3 + DyHg |
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> | <1 0 1> | 300.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 300.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 136.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 109.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 207.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 136.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 119.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 145.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 218.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 149.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 291.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 273.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 328.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 324.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 182.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 153.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 307.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 145.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 136.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 106.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 145.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 207.3 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 328.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 276.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 354.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 273.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 188.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 191.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 218.4 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 36.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 207.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 291.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 273.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 145.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 205.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 266.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 341.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 324.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 145.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
121 | 53 | 35 | 0 | 0 | 0 |
53 | 121 | 35 | 0 | 0 | 0 |
35 | 35 | 83 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.8 | -3.9 | -2.9 | 0 | 0 | 0 |
-3.9 | 10.8 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 14.5 | 0 | 0 | 0 |
0 | 0 | 0 | 41.5 | 0 | 0 |
0 | 0 | 0 | 0 | 41.5 | 0 |
0 | 0 | 0 | 0 | 0 | 29.4 |
Shear Modulus GV30 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHgPb (mp-20879) | 0.2965 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.1534 | 0.082 | 3 |
SmTlCd (mp-1019255) | 0.3261 | 0.008 | 3 |
CeTlCd (mp-1018668) | 0.1214 | 0.052 | 3 |
CeInCu (mp-1077348) | 0.2611 | 0.133 | 3 |
SrF2 (mp-1019258) | 0.0147 | 0.171 | 2 |
Co2As (mp-22210) | 0.0072 | 0.253 | 2 |
LaCd2 (mp-1062371) | 0.0161 | 0.000 | 2 |
Cs2Pt (mp-13548) | 0.0213 | 0.041 | 2 |
YCd2 (mp-1331) | 0.0243 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Hg |
Final Energy/Atom-2.1177 eV |
Corrected Energy-6.3532 eV
-6.3532 eV = -6.3532 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)