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 OrderingNM |
Formation Energy / Atom-1.816 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density1.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBeCl2 |
Band Gap6.514 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 MauguinI41/acd [142] |
HallI 4bw 2aw 1bw |
Point Group4/mmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 1 1> | <0 0 1> | 124.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 124.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 249.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 124.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 249.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 124.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 124.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 124.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 249.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 249.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 249.3 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 124.7 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 124.7 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 124.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 124.7 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuPO4 (mp-673017) | 0.7126 | 0.129 | 3 |
GaGeS4 (mp-675437) | 0.5592 | 0.167 | 3 |
GaCuI4 (mp-29403) | 0.3929 | 0.000 | 3 |
AlCuCl4 (mp-28020) | 0.4473 | 0.000 | 3 |
GaCuCl4 (mp-29362) | 0.4232 | 0.000 | 3 |
ZnBr2 (mp-647579) | 0.3154 | 0.000 | 2 |
BeI2 (mp-30140) | 0.1663 | 0.004 | 2 |
BeCl2 (mp-569030) | 0.2689 | 0.019 | 2 |
BeCl2 (mp-570227) | 0.3264 | 0.006 | 2 |
CeSe2 (mp-1080859) | 0.2755 | 0.505 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Cl |
Final Energy/Atom-3.8980 eV |
Corrected Energy-187.1017 eV
-187.1017 eV = -187.1017 eV (uncorrected energy)
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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)