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 OrderingNon-magnetic |
Formation Energy / Atom-2.037 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density6.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbS2 + YbS |
Band Gap1.404 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 282.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 282.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 282.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 70.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 211.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 141.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 282.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 282.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 70.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 282.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 282.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 211.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 282.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 282.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 70.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 211.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 282.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 70.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 282.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 70.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 211.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 211.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 282.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 141.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 282.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 70.5 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 282.0 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 141.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 141.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 282.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 282.0 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 282.0 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 282.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 282.0 |
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 |
---|---|---|---|
Np2Se3 (mp-684922) | 0.5445 | 0.000 | 2 |
Ce2Te3 (mp-32838) | 0.5462 | 0.000 | 2 |
Pu2Se3 (mp-32672) | 0.5525 | 0.000 | 2 |
U2Te3 (mp-684787) | 0.5212 | 0.000 | 2 |
Yb2Se3 (mp-684694) | 0.1815 | 0.166 | 2 |
LaSmI4 (mp-570477) | 0.5600 | 0.110 | 3 |
Ca(La2Se3)4 (mp-674712) | 0.5716 | 0.010 | 3 |
Y4OsBr4 (mp-28744) | 0.5340 | 0.000 | 3 |
CeCu4Sn (mp-655580) | 0.5448 | 0.298 | 3 |
La5TlTe8 (mp-35907) | 0.5648 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 S |
Final Energy/Atom-4.7270 eV |
Corrected Energy-205.0024 eV
-205.0024 eV = -189.0793 eV (uncorrected energy) - 15.9230 eV (MP Anion Correction)
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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)