Final Magnetic Moment0.029 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-2.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.281 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + LiCoPO4 |
Band Gap0.057 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 [4] |
HallP 2yb |
Point Group2 |
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) | <1 0 0> | <0 1 1> | 157.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 325.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 325.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 325.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 325.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 325.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 325.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 260.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 260.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 260.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 260.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 325.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 260.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 195.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 163.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 260.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 325.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 260.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 325.6 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 149.6 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 260.5 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 149.6 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 325.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 260.5 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 260.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 325.6 |
Au (mp-81) | <1 1 0> | <1 0 0> | 149.6 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 325.6 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 195.3 |
C (mp-48) | <1 0 0> | <0 1 0> | 325.6 |
C (mp-48) | <1 0 1> | <0 1 0> | 325.6 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 325.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 260.5 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 325.6 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 325.6 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 260.5 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 325.6 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 325.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 149.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 163.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 130.2 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 325.6 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 325.6 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 143.2 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 149.6 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 325.6 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co3P3O11 (mp-31610) | 0.4205 | 0.169 | 3 |
Fe3P3O11 (mp-540050) | 0.3986 | 0.356 | 3 |
Ni3P3O11 (mp-585435) | 0.4808 | 0.129 | 3 |
Co3P3O11 (mp-585210) | 0.4173 | 0.169 | 3 |
Fe3P3O11 (mp-705032) | 0.3798 | 0.356 | 3 |
Li2V4P4O15 (mp-765082) | 0.4687 | 0.061 | 4 |
Li2Cr4P4O15 (mp-762977) | 0.4777 | 0.075 | 4 |
Li2NiP2O7 (mp-779408) | 0.4196 | 0.106 | 4 |
LiCo3P3O11 (mp-585397) | 0.4567 | 0.171 | 4 |
LiNi3P3O11 (mp-504134) | 0.4840 | 0.023 | 4 |
Li2V3P4(HO4)4 (mp-850076) | 0.4399 | 0.033 | 5 |
Mn6VSi5HO19 (mp-744654) | 0.5111 | 0.004 | 5 |
Li2Mn3P4(HO4)4 (mp-778628) | 0.4232 | 0.325 | 5 |
Li2Fe3P4(HO4)4 (mp-850031) | 0.4555 | 0.180 | 5 |
Li2Cr3P4(HO4)4 (mp-774386) | 0.4428 | 0.030 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6250 | 0.451 | 6 |
InBP2H5NO9 (mp-752709) | 0.6696 | 0.000 | 6 |
KNaZr2Be(PO4)4 (mp-684950) | 0.6910 | 0.936 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.7061 | 0.014 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6749 | 0.331 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.5394 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6203 | 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-6.4151 eV |
Corrected Energy-670.1651 eV
-670.1651 eV = -615.8449 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 14.9920 eV (MP Advanced 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)