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-2.256 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density1.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr(AlCl4)2 |
Band Gap5.513 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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErPS4 (mp-5036) | 0.3489 | 0.000 | 3 |
YPS4 (mp-31266) | 0.3501 | 0.000 | 3 |
HoPS4 (mp-18532) | 0.3520 | 0.000 | 3 |
YbPS4 (mp-555732) | 0.3356 | 0.074 | 3 |
TlFeBr4 (mp-29423) | 0.3441 | 0.000 | 3 |
K3Gd3(PS4)4 (mp-604889) | 0.5396 | 0.000 | 4 |
LiEu(SO4)2 (mp-621928) | 0.5302 | 0.000 | 4 |
K3Nd3(PS4)4 (mp-555172) | 0.5282 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.4514 | 0.011 | 4 |
SrP2(HO)4 (mp-24297) | 0.5479 | 0.014 | 4 |
TlCl2 (mp-27205) | 0.4772 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.4091 | 0.000 | 2 |
InI2 (mp-29312) | 0.3746 | 0.000 | 2 |
InBr2 (mp-568108) | 0.3673 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.3310 | 0.000 | 2 |
KCaNd(PO4)2 (mp-676934) | 0.5375 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.5703 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.6057 | 0.003 | 5 |
K2BiMoPO8 (mp-566924) | 0.5364 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.5417 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Al Cl |
Final Energy/Atom-4.0030 eV |
Corrected Energy-176.1299 eV
-176.1299 eV = -176.1299 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)