Final Magnetic Moment2.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.299 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + NiCO3 + Li3PO4 |
Band Gap2.811 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 302.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 192.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 32.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 166.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 160.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 231.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 320.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 231.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 160.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 352.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 320.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 224.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 256.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 208.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 231.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 249.8 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 302.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 256.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 166.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 256.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 160.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 272.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 194.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 120.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 210.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 120.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 181.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 231.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 208.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 215.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 352.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 324.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 120.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 220.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 324.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 320.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 241.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 166.5 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 146.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 181.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 64.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 192.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.2 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 60.4 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 302.2 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 291.5 |
SiC (mp-7631) | <1 0 1> | <1 1 -1> | 146.8 |
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 |
---|---|---|---|
Li3Fe3(BO3)4 (mp-767662) | 0.6568 | 0.362 | 4 |
Li3Si2Bi3O10 (mp-757200) | 0.7108 | 0.053 | 4 |
Li9V12Te7O48 (mp-849282) | 0.7125 | 0.057 | 4 |
NaLiCO3 (mp-561310) | 0.7434 | 0.009 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.7429 | 0.092 | 4 |
Li3CoPCO7 (mp-767912) | 0.1982 | 0.173 | 5 |
Li3CoPCO7 (mp-767911) | 0.2395 | 0.047 | 5 |
Li3VPCO7 (mp-767894) | 0.1611 | 0.153 | 5 |
Li3NiPCO7 (mp-767883) | 0.1795 | 0.096 | 5 |
Li3VPCO7 (mp-767879) | 0.2388 | 0.172 | 5 |
Li12CoNi3P4(CO7)4 (mp-767857) | 0.0654 | 0.036 | 6 |
Li12Co3NiP4(CO7)4 (mp-767750) | 0.0639 | 0.039 | 6 |
Li12FeNi3P4(CO7)4 (mp-767731) | 0.0840 | 0.036 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.0480 | 0.132 | 6 |
Li6VCoP2(CO7)2 (mp-767294) | 0.0962 | 0.056 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Co Ni_pv P C O |
Final Energy/Atom-6.4920 eV |
Corrected Energy-365.3266 eV
-365.3266 eV = -337.5864 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.0760 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)