Final Magnetic Moment2.000 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-2.739 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTi2O4 + TiB2 + LiBO2 + Li2TiO3 |
Band Gap0.150 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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) | <1 0 1> | <1 0 1> | 296.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 128.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 32.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 162.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 81.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 321.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 326.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 296.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 260.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 237.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 321.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 228.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 163.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 224.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 134.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 177.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 257.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 148.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 195.6 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 224.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 44.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 195.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 243.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 324.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 268.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 163.0 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 224.7 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 134.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 321.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 321.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 246.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 293.4 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 224.7 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 224.7 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 134.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 237.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 321.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 228.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 230.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 293.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 260.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 291.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 228.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 98.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 358.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 230.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 260.8 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 89.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 174.7 |
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 |
---|---|---|---|
Li3Ga(BO3)2 (mp-556014) | 0.2018 | 0.010 | 4 |
Li3Co(BO3)2 (mp-778571) | 0.2253 | 0.046 | 4 |
Li3Co(BO3)2 (mp-769782) | 0.1603 | 0.041 | 4 |
Li3V(BO3)2 (mp-868642) | 0.1546 | 0.047 | 4 |
Li3Fe(BO3)2 (mp-765267) | 0.2484 | 0.013 | 4 |
Si3N4 (mp-2245) | 0.7365 | 0.000 | 2 |
Ge3N4 (mp-672289) | 0.7326 | 0.000 | 2 |
Li2CO3 (mp-3054) | 0.4272 | 0.000 | 3 |
Zn2SiO4 (mp-1020636) | 0.4011 | 0.052 | 3 |
Al4CO4 (mp-13703) | 0.4800 | 0.000 | 3 |
Li4P2O7 (mp-554577) | 0.4772 | 0.000 | 3 |
Na2CoO3 (mp-777186) | 0.4642 | 0.080 | 3 |
Li2MnFe(BO3)2 (mp-773762) | 0.6969 | 0.005 | 5 |
Li4MnFe3(BO3)4 (mp-779072) | 0.6981 | 0.004 | 5 |
Li2MnFe(BO3)2 (mp-781069) | 0.6802 | 0.005 | 5 |
Be3Fe4Si3SO12 (mp-627398) | 0.7012 | 0.000 | 5 |
Li3MnPCO7 (mp-763832) | 0.6982 | 0.054 | 5 |
C (mp-568410) | 0.6061 | 0.506 | 1 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6215 | 0.002 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv B O |
Final Energy/Atom-7.1044 eV |
Corrected Energy-178.9329 eV
-178.9329 eV = -170.5054 eV (uncorrected energy) - 8.4275 eV (MP Anion 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)