Final Magnetic Moment13.998 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-2.455 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density6.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd2S3 |
Band Gap1.163 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 212.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 283.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 141.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 283.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 283.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 283.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 212.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 70.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 283.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 70.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 212.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 283.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 70.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 283.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 212.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 141.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 283.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 70.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 212.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 283.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 141.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 283.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 283.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 283.2 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 283.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 70.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 283.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 283.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 141.6 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 283.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 283.2 |
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) | 0.2184 | 0.028 | 3 |
Pr10US16 (mp-675336) | 0.2267 | 0.028 | 3 |
Ce10US16 (mp-676880) | 0.2319 | 0.018 | 3 |
La10US16 (mp-675741) | 0.2631 | 0.033 | 3 |
Tb14(PbSe8)3 (mp-676110) | 0.3268 | 0.043 | 3 |
Er2S3 (mp-684708) | 0.0625 | 0.041 | 2 |
Tb2S3 (mp-673644) | 0.0378 | 0.023 | 2 |
Sm2S3 (mp-32645) | 0.0619 | 0.043 | 2 |
Ho2S3 (mp-32787) | 0.0475 | 0.035 | 2 |
Dy2S3 (mp-32826) | 0.0499 | 0.025 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd S |
Final Energy/Atom-10.1695 eV |
Corrected Energy-422.7031 eV
-422.7031 eV = -406.7800 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)