Final Magnetic Moment3.019 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-3.312 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density5.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsYbF3 + YbF3 + F2 |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 288.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 230.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 288.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 230.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 173.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 145.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 288.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 57.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 230.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 288.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 230.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 230.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 173.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 173.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 230.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 230.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 288.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 288.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 230.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 230.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 230.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 230.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 288.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 173.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 288.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 57.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 173.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 145.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 230.9 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 230.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 230.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 230.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 288.6 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 230.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 57.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 173.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 230.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 230.9 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 288.6 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 145.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 145.6 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 173.2 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 230.9 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 57.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Yb_2 F |
Final Energy/Atom-4.7205 eV |
Corrected Energy-282.8284 eV
Uncorrected energy = -264.3484 eV
Composition-based energy adjustment (-0.462 eV/atom x 40.0 atoms) = -18.4800 eV
Corrected energy = -282.8284 eV
|
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)