Final Magnetic Moment1.092 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-2.164 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP2O7 + CuO |
Band Gap0.000 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 329.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 263.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 329.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 119.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 263.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 329.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 187.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 329.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 131.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 260.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 197.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 263.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 134.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 134.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.8 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 238.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.6 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 238.3 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 238.3 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 238.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 263.3 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 119.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 131.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 197.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 187.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 263.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 260.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 263.3 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 131.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 119.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 134.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 329.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 329.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 263.3 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 260.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 263.3 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 263.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 238.3 |
Si (mp-149) | <1 0 0> | <1 0 -1> | 119.2 |
Au (mp-81) | <1 0 0> | <0 1 0> | 260.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 197.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 329.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 131.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 65.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 329.1 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 263.3 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 260.5 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 263.3 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 329.1 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-779477) | 0.3924 | 0.026 | 3 |
Na2Ti2O5 (mp-760979) | 0.5707 | 0.031 | 3 |
Na2Ti2O5 (mp-779729) | 0.4856 | 0.035 | 3 |
Na2Ti2O5 (mp-762058) | 0.4423 | 0.031 | 3 |
Na2V2O5 (mp-764595) | 0.4763 | 0.138 | 3 |
LiNiPO4 (mp-766646) | 0.2263 | 0.068 | 4 |
LiMnPO4 (mp-761542) | 0.3179 | 0.052 | 4 |
LiFePO4 (mp-773692) | 0.3096 | 0.056 | 4 |
LiCoPO4 (mp-865198) | 0.2866 | 0.046 | 4 |
LiFePO4 (mp-704251) | 0.3378 | 0.049 | 4 |
Li3BePCO7 (mp-771341) | 0.7284 | 0.051 | 5 |
NaLiZnP2O7 (mp-676483) | 0.6799 | 0.002 | 5 |
Li2PWO4F (mp-25728) | 0.7183 | 0.352 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.2212 eV |
Corrected Energy-556.2936 eV
-556.2936 eV = -522.5837 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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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)