Final Magnetic Moment1.002 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-2.445 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 + LiPO3 |
Band Gap2.016 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 205.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 262.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 262.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 262.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 178.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 174.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 142.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 262.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 174.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 262.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 142.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 142.0 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 178.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 262.4 |
C (mp-48) | <1 1 1> | <0 1 0> | 262.4 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 174.9 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 205.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 135.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 102.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 198.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 262.4 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 198.8 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 262.4 |
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 |
---|---|---|---|
CuSiO3 (mp-16053) | 0.6401 | 0.088 | 3 |
V2Cu3O8 (mp-504747) | 0.6250 | 0.012 | 3 |
CuSiO3 (mp-556982) | 0.5473 | 0.054 | 3 |
P2Pd2O7 (mp-554320) | 0.6671 | 0.013 | 3 |
Cu5(Si2O7)2 (mp-25205) | 0.6427 | 0.115 | 3 |
Li2CuP2O7 (mp-6412) | 0.4580 | 0.000 | 4 |
Li2P2PdO7 (mp-616572) | 0.4485 | 0.014 | 4 |
Li2NiP2O7 (mp-766754) | 0.1515 | 0.091 | 4 |
Li2FeP2O7 (mp-540026) | 0.1885 | 0.041 | 4 |
Li2CrP2O7 (mp-31721) | 0.3449 | 0.012 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.5779 eV |
Corrected Energy-341.5288 eV
Uncorrected energy = -315.7408 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -341.5288 eV
|
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)