Final Magnetic Moment2.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2P2O7 + CoP4O11 + LiPO3 |
Band Gap3.234 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/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 260.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 207.7 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 276.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 220.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 133.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 153.6 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 153.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 276.9 |
C (mp-66) | <1 0 0> | <1 0 -1> | 153.6 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 276.9 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 220.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 276.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 -1> | 153.6 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 153.6 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 260.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 -1> | 153.6 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 207.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 220.4 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 276.9 |
SiC (mp-11714) | <1 1 1> | <1 1 -1> | 168.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 220.4 |
Si (mp-149) | <1 1 1> | <1 1 0> | 260.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 207.7 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 260.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 138.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 276.9 |
C (mp-48) | <0 0 1> | <1 1 -1> | 168.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 133.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 276.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 276.9 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 276.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 133.8 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 207.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 276.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 220.4 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 207.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 220.4 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 276.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 191.0 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 220.4 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 260.3 |
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 |
---|---|---|---|
Co5(P3O11)2 (mp-31617) | 0.3707 | 0.031 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3917 | 0.098 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.3964 | 0.065 | 3 |
Ni2P3O10 (mp-25610) | 0.3986 | 0.052 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.3409 | 0.366 | 3 |
LiMnP2O7 (mp-777068) | 0.3541 | 0.168 | 4 |
Li2Fe(PO3)4 (mp-31817) | 0.1565 | 0.134 | 4 |
Li2Mn(PO3)4 (mp-31964) | 0.1288 | 0.188 | 4 |
Li2Mn(PO3)4 (mp-31979) | 0.3401 | 0.179 | 4 |
Li2Ni(PO3)4 (mp-32315) | 0.0854 | 0.014 | 4 |
LiVCr(P2O7)2 (mp-767629) | 0.4208 | 0.004 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.3769 | 0.007 | 5 |
Li2MnV(PO4)3 (mp-771372) | 0.4296 | 0.240 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.4196 | 0.000 | 5 |
LiVFe(P2O7)2 (mp-765110) | 0.4123 | 0.001 | 5 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.6592 | 0.059 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.6568 | 0.108 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5110 | 0.257 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6561 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5638 | 0.331 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5400 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.8539 eV |
Corrected Energy-281.0497 eV
-281.0497 eV = -260.4468 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 3.7480 eV (MP Advanced 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)