Final Magnetic Moment0.024 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-1.763 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.252 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2Zn(SO4)2 + KHSO4 + H2O |
Band Gap0.479 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 MauguinPccn [56] |
Hall-P 2ab 2ac |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 272.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 160.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 90.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 160.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 184.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 272.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 90.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 272.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 90.8 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 160.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 160.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 272.4 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 90.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 272.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 272.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 272.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 272.4 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 160.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 90.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 181.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 272.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 272.4 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 184.3 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 184.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 272.4 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 184.3 |
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 |
---|---|---|---|
Cu4H10SO12 (mp-707201) | 0.7115 | 0.082 | 4 |
P2H4PbO8 (mp-733929) | 0.6735 | 0.049 | 4 |
Na4P4H2O13 (mp-707200) | 0.7272 | 0.023 | 4 |
Hg2P2H4O9 (mp-757608) | 0.7327 | 0.014 | 4 |
K3Yb(SO4)3 (mp-662565) | 0.6208 | 0.536 | 4 |
CuH20S2(NO7)2 (mp-722963) | 0.7057 | 0.281 | 5 |
MoH8N2O5F2 (mp-743587) | 0.6160 | 0.461 | 5 |
CaZnP2H5O8 (mp-722378) | 0.6672 | 0.235 | 5 |
Na3PH24SO15 (mp-695398) | 0.7116 | 0.166 | 5 |
Sn2H2SO5F2 (mp-696993) | 0.7311 | 0.014 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Zn H S O |
Final Energy/Atom-5.2615 eV |
Corrected Energy-755.7028 eV
-755.7028 eV = -694.5226 eV (uncorrected energy) - 61.1802 eV (MP Anion Correction)
|
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)