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-1.966 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density3.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3AsO4 + NiCO3 |
Band Gap3.324 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/m [11] |
Hall-P 2yb |
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) | <1 1 0> | <0 0 1> | 166.2 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 227.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 251.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 324.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 237.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 299.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 313.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 125.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 341.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 277.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 199.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 232.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 299.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 125.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 227.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 316.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 213.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 210.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 299.2 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 227.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 256.4 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 313.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 365.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 125.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 251.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 251.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 341.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 313.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 188.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 256.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 324.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 227.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 227.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 213.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.5 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 265.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 213.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 265.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 256.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 237.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 213.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 277.2 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 232.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 232.7 |
BN (mp-984) | <1 1 0> | <1 1 1> | 237.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 170.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.9 |
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) | 0.7178 | 0.091 | 4 |
Li3Si2Bi3O10 (mp-757200) | 0.7290 | 0.053 | 4 |
Na2Zn3(SiO4)2 (mp-555300) | 0.7226 | 0.000 | 4 |
NaLiCO3 (mp-561310) | 0.6938 | 0.009 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.7323 | 0.092 | 4 |
Li3FeAsCO7 (mp-771542) | 0.2428 | 0.048 | 5 |
Li3CoSiCO7 (mp-771415) | 0.2741 | 0.101 | 5 |
Li3CuSiCO7 (mp-772051) | 0.2557 | 0.085 | 5 |
Li3MgPCO7 (mp-768190) | 0.3275 | 0.045 | 5 |
Li3VPCO7 (mp-767894) | 0.3121 | 0.088 | 5 |
Li12CoNi3P4(CO7)4 (mp-767857) | 0.2521 | 0.036 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.2727 | 0.132 | 6 |
Li6VCoP2(CO7)2 (mp-767294) | 0.2632 | 0.056 | 6 |
Li6CoNiP2(CO7)2 (mp-767291) | 0.2579 | 0.038 | 6 |
Li6FeNiP2(CO7)2 (mp-767289) | 0.2711 | 0.041 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv As C O |
Final Energy/Atom-6.0386 eV |
Corrected Energy-343.4072 eV
Uncorrected energy = -314.0072 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 = -343.4072 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)