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-2.205 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. |
Density5.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2W2O7 |
Band Gap4.054 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 MauguinCmce [64] |
Hall-C 2bc 2 |
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%)
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 0 0> | <0 0 1> | 267.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 267.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 267.3 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 111.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 267.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 142.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 222.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 181.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 222.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 222.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 142.5 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 222.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 267.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 178.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 267.3 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 111.3 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 142.5 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 222.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 181.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 181.9 |
Au (mp-81) | <1 1 0> | <0 1 0> | 222.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 111.3 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 222.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 267.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 111.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 267.3 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 267.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 181.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 267.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 89.1 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 222.5 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 222.5 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 111.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 111.3 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 142.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 111.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 267.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.4378 | 0.042 | 3 |
Li2Cr2O7 (mp-770745) | 0.4839 | 0.068 | 3 |
Mn2PO5 (mp-770540) | 0.4244 | 0.018 | 3 |
Na2Mo2O7 (mp-25774) | 0.3019 | 0.000 | 3 |
Mn4(PO4)3 (mp-32010) | 0.3404 | 0.142 | 3 |
Li3Ti2(PO4)3 (mp-759187) | 0.4572 | 0.105 | 4 |
Li3Mn3(PO4)4 (mp-705468) | 0.4299 | 0.162 | 4 |
LiFePO5 (mp-868375) | 0.4515 | 0.299 | 4 |
Li2Mn3(PO4)3 (mp-772451) | 0.4497 | 0.062 | 4 |
Li3Mo3(PO4)4 (mp-32062) | 0.4479 | 0.009 | 4 |
MoO2 (mvc-6944) | 0.7347 | 0.387 | 2 |
Li4Mn5V(PO4)6 (mp-778320) | 0.4219 | 0.400 | 5 |
Li4Mn5Sn(PO4)6 (mp-853140) | 0.4344 | 0.078 | 5 |
Li4Mn3Ni3(PO4)6 (mp-771186) | 0.4126 | 0.083 | 5 |
Li8Fe3Sn(PO4)6 (mp-775125) | 0.4303 | 0.240 | 5 |
Li4V2Si(PO6)2 (mp-778895) | 0.4314 | 0.123 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.4333 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.4393 | 0.080 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.4285 | 0.095 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.4365 | 1.367 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.4369 | 0.778 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7107 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv W_pv O |
Final Energy/Atom-6.7099 eV |
Corrected Energy-349.7077 eV
-349.7077 eV = -295.2356 eV (uncorrected energy) - 34.8080 eV (MP Advanced Correction) - 19.6641 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)