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 OrderingNM |
Formation Energy / Atom-2.337 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoSiO4 + Li(CoO2)2 + SiO2 |
Band Gap0.736 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 1 1> | 222.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 200.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 143.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 190.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 248.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 234.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 286.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 314.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 333.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 114.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 273.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 250.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 186.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 257.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 333.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 286.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 190.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 333.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 273.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 250.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 313.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 200.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 273.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 333.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 248.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 278.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 278.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 257.4 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 250.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 314.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 248.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 234.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 314.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 333.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 310.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 190.7 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 222.4 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 222.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 85.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 333.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 186.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 186.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 278.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 273.5 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 234.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 314.7 |
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 |
---|---|---|---|
Zn2SiO4 (mp-1020609) | 0.4731 | 0.083 | 3 |
Mn2AlO4 (mp-769986) | 0.3207 | 0.066 | 3 |
Mg2SiO4 (mp-554396) | 0.4262 | 0.223 | 3 |
Mn2GeO4 (mp-25701) | 0.4662 | 0.000 | 3 |
Mn2BeO4 (mp-770881) | 0.3860 | 0.039 | 3 |
MgAlBO4 (mp-8376) | 0.3391 | 0.000 | 4 |
LiVSiO4 (mp-767447) | 0.2849 | 0.053 | 4 |
LiCrSiO4 (mp-850469) | 0.2862 | 0.061 | 4 |
CaMgGeO4 (mp-558362) | 0.3107 | 0.000 | 4 |
LiMnSiO4 (mp-780825) | 0.1251 | 0.073 | 4 |
Si3N4 (mp-641539) | 0.5911 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.5777 | 0.208 | 2 |
Mn3O4 (mp-18759) | 0.6588 | 0.000 | 2 |
Mn3N4 (mp-1080204) | 0.6506 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.6023 | 0.226 | 2 |
Li4Nb3V2Fe3O16 (mp-776847) | 0.5242 | 0.075 | 5 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.5199 | 0.264 | 5 |
Li4Ti3Mn3(WO8)2 (mp-772490) | 0.5117 | 0.060 | 5 |
Li4V2Co3Ni3O16 (mp-763125) | 0.5193 | 0.119 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.4897 | 0.038 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.6296 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6410 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6350 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6339 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6380 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si O |
Final Energy/Atom-6.5583 eV |
Corrected Energy-202.3655 eV
-202.3655 eV = -183.6328 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.4960 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)