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-2.647 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.511 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 0> | 112.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 157.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 224.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 220.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 110.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 192.6 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 156.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 110.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 192.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 1> | 156.3 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 156.3 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 192.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 220.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 220.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 110.2 |
LaF3 (mp-905) | <1 1 0> | <1 1 1> | 192.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 110.2 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 156.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 192.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 220.3 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 220.3 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 221.9 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 110.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 220.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 224.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 224.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 110.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 112.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 1> | 156.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 192.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 110.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 110.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 156.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 157.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 110.2 |
TiO2 (mp-390) | <1 0 1> | <0 1 1> | 156.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 110.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 220.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 110.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 220.3 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 156.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 110.2 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 157.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sn2(SO4)3 (mp-768943) | 0.5585 | 0.088 | 3 |
Sn2(SO4)3 (mp-768939) | 0.4833 | 0.012 | 3 |
Bi2(SO4)3 (mp-760109) | 0.6038 | 0.000 | 3 |
Bi2(SO4)3 (mp-768490) | 0.5839 | 0.005 | 3 |
Bi2(PO4)3 (mp-26286) | 0.5359 | 0.083 | 3 |
SrSn(PO4)2 (mp-862718) | 0.4932 | 0.000 | 4 |
Na3V(SO4)3 (mp-562720) | 0.5233 | 0.013 | 4 |
K2Cd2(SO4)3 (mp-6724) | 0.1830 | 0.000 | 4 |
K2Mn2(SO4)3 (mp-565471) | 0.2872 | 0.208 | 4 |
Tl2Cd2(SO4)3 (mp-556819) | 0.2668 | 0.000 | 4 |
K2In2P2HO10 (mp-733854) | 0.4582 | 0.037 | 5 |
Na2CaMg(PO4)2 (mp-556232) | 0.5500 | 0.000 | 5 |
K2MnSO4F3 (mp-19304) | 0.5301 | 0.162 | 5 |
Na2SrMg(PO4)2 (mp-1020180) | 0.5475 | 0.000 | 5 |
RbInPHO5 (mp-733729) | 0.4347 | 0.000 | 5 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7444 | 0.031 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ca_sv S O |
Final Energy/Atom-6.2037 eV |
Corrected Energy-513.1537 eV
-513.1537 eV = -471.4823 eV (uncorrected energy) - 41.6714 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)