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-2.005 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.398 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2(MoO4)3 + Fe2O3 + MoO2 |
Band Gap2.324 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 0> | <0 1 1> | 248.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 100.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 275.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 68.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 218.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 291.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 248.0 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 291.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 100.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 206.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 275.4 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 104.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 100.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 206.6 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 275.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 275.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 275.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 104.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 104.6 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 200.5 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 218.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 200.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 275.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 291.9 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 136.5 |
C (mp-48) | <1 0 0> | <0 1 1> | 248.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 200.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 -1> | 255.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 -1> | 255.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 218.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 248.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 146.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 200.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 206.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 137.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 200.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 200.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 275.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 104.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 154.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 218.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 206.6 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 200.5 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 100.2 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 291.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 206.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 104.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 206.6 |
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 |
---|---|---|---|
LiFeF4 (mp-777472) | 0.2345 | 0.092 | 3 |
MgCrO4 (mp-540704) | 0.2403 | 0.902 | 3 |
VInO4 (mp-541501) | 0.2225 | 0.020 | 3 |
MgMoO4 (mp-19047) | 0.0983 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.0809 | 0.000 | 3 |
Li2Fe2(PO4)3 (mp-776769) | 0.3512 | 0.030 | 4 |
Li2Cr2(PO4)3 (mp-777909) | 0.3581 | 0.097 | 4 |
Li2Mn2(PO4)3 (mp-778246) | 0.3890 | 0.170 | 4 |
LiNb2(PO4)3 (mp-26591) | 0.4048 | 0.068 | 4 |
LiCo2(PO4)3 (mp-31602) | 0.3988 | 0.159 | 4 |
V4O9 (mp-715664) | 0.6911 | 0.116 | 2 |
MoO2 (mvc-6944) | 0.6811 | 0.387 | 2 |
Li3MnV(PO4)3 (mp-778888) | 0.4915 | 0.044 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.4916 | 0.057 | 5 |
Li7TiCr3(PO4)6 (mp-850412) | 0.4687 | 0.082 | 5 |
Li8Fe7Co(PO4)12 (mp-781112) | 0.4909 | 0.015 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.4227 | 0.026 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5081 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5296 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5472 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4922 | 0.015 | 6 |
NaLi3Ti2Al2(PO4)6 (mp-776523) | 0.5790 | 0.036 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Fe_pv Mo_pv O |
Final Energy/Atom-6.6261 eV |
Corrected Energy-195.3183 eV
-195.3183 eV = -159.0256 eV (uncorrected energy) - 25.0560 eV (MP Advanced Correction) - 11.2366 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)