Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.265 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiCO3 + Li3PO4 |
Band Gap3.797 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 1 0> | <0 0 1> | 163.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 264.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 213.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 32.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 126.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 196.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 327.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 295.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 262.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 196.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 126.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 229.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 32.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 229.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 211.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 315.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 264.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 295.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 294.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 163.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 295.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 327.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 264.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 252.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 295.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 202.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 227.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 336.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 252.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 252.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 262.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 294.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 189.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 84.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 126.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 295.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 252.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 295.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 210.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 264.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 262.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 211.7 |
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 |
---|---|---|---|
Li4CO4 (mp-550474) | 0.7332 | 0.193 | 3 |
Na4CO4 (mp-552552) | 0.7361 | 0.232 | 3 |
LiCuPO4 (mp-758897) | 0.6373 | 0.077 | 4 |
LiCoPO4 (mp-863861) | 0.6022 | 0.080 | 4 |
NaLiCO3 (mp-561310) | 0.6598 | 0.009 | 4 |
LiMnCO4 (mp-763151) | 0.6347 | 0.016 | 4 |
MgMnPO5 (mvc-3301) | 0.6355 | 0.050 | 4 |
Li3VPCO7 (mp-771601) | 0.2554 | 0.084 | 5 |
Li3FePCO7 (mp-771599) | 0.3095 | 0.046 | 5 |
Li3CoPCO7 (mp-771592) | 0.3640 | 0.040 | 5 |
Li3FePCO7 (mp-761318) | 0.3673 | 0.041 | 5 |
Li3MgPCO7 (mp-772750) | 0.2131 | 0.050 | 5 |
Li12CoNi3P4(CO7)4 (mp-767857) | 0.5168 | 0.036 | 6 |
Li12Co3NiP4(CO7)4 (mp-767750) | 0.5343 | 0.039 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.5203 | 0.132 | 6 |
Li6VCoP2(CO7)2 (mp-767294) | 0.5285 | 0.056 | 6 |
Li6CoNiP2(CO7)2 (mp-767291) | 0.5144 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P C O |
Final Energy/Atom-6.3959 eV |
Corrected Energy-361.9864 eV
Uncorrected energy = -332.5864 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -361.9864 eV
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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)