Final Magnetic Moment1.000 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-1.895 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.536 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK3Yb(SO4)3 |
Band Gap0.721 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 142.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 152.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 142.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 245.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 166.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 142.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 142.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 163.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 166.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 142.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 166.8 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 245.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 -1> | 173.1 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 245.5 |
WSe2 (mp-1821) | <0 0 1> | <1 1 -1> | 173.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 -1> | 173.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 152.6 |
GaP (mp-2490) | <1 1 0> | <1 1 -1> | 173.1 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 245.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 166.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 -1> | 173.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 -1> | 173.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 -1> | 152.6 |
C (mp-48) | <1 0 0> | <1 0 -1> | 152.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 166.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 166.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 142.0 |
TiO2 (mp-390) | <1 1 0> | <1 0 -1> | 152.6 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 245.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 166.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 -1> | 173.1 |
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 |
---|---|---|---|
Ca3(PO4)2 (mp-686015) | 0.7490 | 0.569 | 3 |
Ba3P4O13 (mp-675756) | 0.7088 | 0.714 | 3 |
Sb3PO7 (mp-766885) | 0.7389 | 0.091 | 3 |
VP2(HO)6 (mp-735524) | 0.7339 | 0.146 | 4 |
Na4P4H2O13 (mp-707200) | 0.6058 | 0.023 | 4 |
Hg2P2H4O9 (mp-757608) | 0.7259 | 0.014 | 4 |
CuH20S2(NO7)2 (mp-722963) | 0.7199 | 0.281 | 5 |
K4ZnH6(S2O9)2 (mp-703836) | 0.6208 | 0.252 | 5 |
Sn2H2SO5F2 (mp-696993) | 0.6724 | 0.014 | 5 |
KVH2SO7 (mp-744600) | 0.7428 | 0.020 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Yb_2 S O |
Final Energy/Atom-5.7326 eV |
Corrected Energy-225.3242 eV
-225.3242 eV = -217.8399 eV (uncorrected energy) - 7.4843 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)