Final Magnetic Moment0.002 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-0.087 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density4.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbMg2 |
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 |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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> | 101.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 108.0 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 113.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 236.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 169.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 270.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 270.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 70.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 187.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 169.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 236.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 212.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 283.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 304.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 108.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 215.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 270.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 249.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 249.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 283.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 215.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 283.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 283.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 311.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 135.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 62.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 33.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 169.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 187.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 215.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 311.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 135.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 283.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 311.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 304.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 135.3 |
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 |
---|---|---|---|
Ca2Mg3Si (mp-1095343) | 0.1400 | 0.119 | 3 |
Zr2Fe3Ge (mp-21040) | 0.1529 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.0855 | 0.099 | 3 |
Mg2Cu3Si (mp-10746) | 0.1025 | 0.000 | 3 |
Mn2Co3Ge (mp-22702) | 0.1496 | 0.140 | 3 |
CdCu2 (mp-568315) | 0.0632 | 0.002 | 2 |
ZrCr2 (mp-1919) | 0.0486 | 0.017 | 2 |
MgZn2 (mp-1124) | 0.0591 | 0.004 | 2 |
CaMg2 (mp-2432) | 0.0131 | 0.000 | 2 |
CdCu2 (mp-16775) | 0.0430 | 0.012 | 2 |
Co (mp-1072089) | 0.2110 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Mg_pv |
Final Energy/Atom-1.6644 eV |
Corrected Energy-19.9734 eV
-19.9734 eV = -19.9734 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)