Final Magnetic Moment0.995 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-2.240 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.214 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CO3 + Li2Si2O5 + Fe2O3 |
Band Gap2.539 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 308.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 123.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 226.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 32.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 291.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 161.9 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 224.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 224.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 123.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 323.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 259.1 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 149.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 291.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 226.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 217.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 337.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 161.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 323.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 123.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 253.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 337.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 323.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 323.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 224.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 224.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 319.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 168.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 224.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 259.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 211.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 323.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 206.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 253.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 246.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 161.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 259.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.1 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 61.6 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 308.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 184.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 64.7 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 129.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 308.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 259.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 211.0 |
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 |
---|---|---|---|
Ca5(Ga3O7)2 (mp-3080) | 0.7180 | 0.001 | 3 |
Na2Ti2O5 (mp-779729) | 0.7083 | 0.035 | 3 |
Hg2SeO5 (mp-30123) | 0.7353 | 0.000 | 3 |
Li3CrB4O9 (mp-761306) | 0.5902 | 0.092 | 4 |
Li3FeB4O9 (mp-761291) | 0.6266 | 0.032 | 4 |
Na3GaB4O9 (mp-766463) | 0.6331 | 0.000 | 4 |
Li3VB4O9 (mp-770148) | 0.6334 | 0.052 | 4 |
Li3MnB4O9 (mp-771178) | 0.6041 | 0.068 | 4 |
Li3FeAsCO7 (mp-771542) | 0.2693 | 0.048 | 5 |
Li3MnSiCO7 (mp-772668) | 0.2277 | 0.041 | 5 |
Li3CuSiCO7 (mp-772051) | 0.3298 | 0.085 | 5 |
Li3MgPCO7 (mp-768190) | 0.2936 | 0.045 | 5 |
Li3MnPCO7 (mp-767880) | 0.3487 | 0.058 | 5 |
Li12Mn3CrP4(CO7)4 (mp-767734) | 0.3251 | 0.056 | 6 |
Li12Mn3FeP4(CO7)4 (mp-767262) | 0.3516 | 0.047 | 6 |
Li6MnCrP2(CO7)2 (mp-767287) | 0.3194 | 0.062 | 6 |
Li6MnFeP2(CO7)2 (mp-767285) | 0.3428 | 0.046 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si C O |
Final Energy/Atom-6.5355 eV |
Corrected Energy-185.2220 eV
-185.2220 eV = -169.9240 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 5.4660 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)