Final Magnetic Moment0.005 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-0.548 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density8.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbGa2 |
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) | <1 1 0> | <1 0 0> | 248.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 86.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 281.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 71.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 182.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 118.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 213.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 200.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 215.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 331.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 165.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 198.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 165.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 220.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 220.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 215.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 166.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 213.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 232.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 166.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 248.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 166.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 189.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 165.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 166.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 142.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 198.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 166.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 281.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 118.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 118.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 182.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 118.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 265.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 172.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 261.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 364.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 16 | 17 | 0 | 0 | 0 |
16 | 109 | 17 | 0 | 0 | 0 |
17 | 17 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.1 | -0.5 | -5.6 | 0 | 0 | 0 |
-0.5 | 10.1 | -5.6 | 0 | 0 | 0 |
-5.6 | -5.6 | 39.9 | 0 | 0 | 0 |
0 | 0 | 0 | 23.3 | 0 | 0 |
0 | 0 | 0 | 0 | 23.3 | 0 |
0 | 0 | 0 | 0 | 0 | 21.3 |
Shear Modulus GV40 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy1.94 |
Poisson's Ratio0.11 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmZnGa (mp-1019257) | 0.0396 | 0.000 | 3 |
CeSbAu (mp-1018676) | 0.0036 | 0.085 | 3 |
PrSnAu (mp-1071595) | 0.0173 | 0.045 | 3 |
CeCuSn (mp-22761) | 0.0300 | 0.012 | 3 |
SmCuSn (mp-1077108) | 0.0387 | 0.025 | 3 |
BaHg2 (mp-11267) | 0.2695 | 0.000 | 2 |
HfBe2 (mp-2553) | 0.0843 | 0.013 | 2 |
LaCu2 (mp-2051) | 0.2492 | 0.000 | 2 |
ZrBe2 (mp-1252) | 0.0120 | 0.029 | 2 |
BaAu2 (mp-30363) | 0.1346 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Ga_d |
Final Energy/Atom-3.0794 eV |
Corrected Energy-9.2383 eV
-9.2383 eV = -9.2383 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)