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-0.040 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbMg149 + YbMg2 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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> | 255.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 161.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 255.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 109.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 109.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 202.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 189.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 225.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 282.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 189.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 189.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 146.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 146.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 282.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 316.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 225.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 63.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 126.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 255.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 189.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 225.2 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 225.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 202.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 189.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 161.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 328.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 272.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 282.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 146.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 292.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 146.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 253.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 202.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 189.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 121.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 225.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 189.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 255.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 282.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 292.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 202.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 202.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 121.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 32 | 6 | 0 | 0 | 0 |
32 | 34 | 6 | 0 | 0 | 0 |
6 | 6 | 65 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
298.8 | -283.3 | -1.5 | 0 | 0 | 0 |
-283.3 | 298.8 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 15.6 | 0 | 0 | 0 |
0 | 0 | 0 | 68.3 | 0 | 0 |
0 | 0 | 0 | 0 | 68.3 | 0 |
0 | 0 | 0 | 0 | 0 | 1164.1 |
Shear Modulus GV12 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy24.76 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4084 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2547 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3901 | 0.193 | 4 |
RbAc3 (mp-975195) | 0.0159 | 0.395 | 2 |
Zn3Hg (mp-972095) | 0.0457 | 0.102 | 2 |
Tc3Pd (mp-861610) | 0.0497 | 0.000 | 2 |
Re3Pt (mp-862589) | 0.0533 | 0.000 | 2 |
Tc3Pt (mp-867281) | 0.0429 | 0.000 | 2 |
K (mp-972981) | 0.2785 | 0.008 | 1 |
Y (mp-1059189) | 0.2799 | 0.003 | 1 |
Er (mp-99) | 0.2987 | 0.010 | 1 |
Ho (mp-144) | 0.2987 | 0.014 | 1 |
Pr (mp-1009594) | 0.2987 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Mg_pv |
Final Energy/Atom-1.6226 eV |
Corrected Energy-12.9807 eV
-12.9807 eV = -12.9807 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)