Final Magnetic Moment0.001 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-1.512 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.171 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CO3 + CO2 + Ag + C |
Band Gap2.504 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 296.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 121.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 178.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 54.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 54.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 59.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 40.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 306.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 181.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 283.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 161.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 178.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 101.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 242.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 59.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 202.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 232.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 193.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 174.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 296.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 161.6 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 283.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 60.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 60.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 171.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 161.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 181.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 343.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 271.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 161.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 323.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 181.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 262.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 178.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 310.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 348.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 343.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 232.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 283.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 181.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 310.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 141.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 222.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 178.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 262.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 181.8 |
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 |
---|---|---|---|
LiBO2 (mp-3635) | 0.5774 | 0.000 | 3 |
K6Fe2O5 (mp-36915) | 0.5574 | 0.001 | 3 |
Li4B2O5 (mp-768884) | 0.5957 | 0.043 | 3 |
Li6B4O9 (mp-768875) | 0.5826 | 0.063 | 3 |
K6Fe2O5 (mp-690524) | 0.5568 | 0.001 | 3 |
LiAg(CO2)2 (mp-985571) | 0.3800 | 0.170 | 4 |
LiAg(CO2)2 (mp-985575) | 0.3674 | 0.172 | 4 |
Li2Fe(CO3)2 (mp-762005) | 0.5004 | 0.052 | 4 |
Li3Bi(BO3)2 (mp-777851) | 0.4531 | 0.075 | 4 |
Li3Bi(BO3)2 (mp-768797) | 0.4883 | 0.075 | 4 |
LiMnCO3F2 (mp-767660) | 0.5929 | 0.042 | 5 |
RbLi2B3Sb2O9 (mp-769329) | 0.6947 | 0.086 | 5 |
ZnCuTeCl2O3 (mp-680388) | 0.6731 | 0.009 | 5 |
SrAlSi5N7O2 (mp-695285) | 0.7421 | 1.025 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag C O |
Final Energy/Atom-6.5277 eV |
Corrected Energy-110.0610 eV
-110.0610 eV = -104.4427 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)