Final Magnetic Moment0.010 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-1.637 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density7.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTb2Se3 + PbSe |
Band Gap1.832 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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> | 110.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 110.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 220.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 220.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 220.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 220.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 173.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 110.0 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 220.1 |
Au (mp-81) | <1 1 0> | <0 0 1> | 220.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 110.0 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 110.0 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 110.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 110.0 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 110.0 |
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 |
---|---|---|---|
Nd10US16 (mp-685926) | 0.2634 | 0.037 | 3 |
Dy14(PbS8)3 (mp-675822) | 0.1587 | 0.049 | 3 |
Ho14(PbS8)3 (mp-675425) | 0.1888 | 0.059 | 3 |
La6YbSe10 (mp-530910) | 0.2434 | 0.000 | 3 |
Tb6PbSe10 (mp-675130) | 0.2541 | 0.040 | 3 |
Y2Se3 (mp-673656) | 0.2769 | 0.060 | 2 |
Tb2Se3 (mp-685003) | 0.2757 | 0.027 | 2 |
Sm39S56 (mp-684860) | 0.2483 | 0.024 | 2 |
Lu2Se3 (mp-673650) | 0.2783 | 0.110 | 2 |
Er2Se3 (mp-32736) | 0.2707 | 0.076 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Pb_d Se |
Final Energy/Atom-5.5375 eV |
Corrected Energy-227.0362 eV
-227.0362 eV = -227.0362 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)