Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.185 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + CuO + SiO2 |
Band Gap0.218 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 |
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 1 -1> | 177.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 218.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 305.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 130.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 200.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 160.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 200.3 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 229.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 218.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 303.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 280.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 265.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 174.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 200.3 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 151.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 215.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 213.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 200.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 250.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 349.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 214.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 174.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 130.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 214.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 269.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 214.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 305.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 280.4 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 265.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 303.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 280.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 130.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 200.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 218.2 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 265.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 200.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 218.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 240.3 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 153.2 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 132.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 261.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 320.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 200.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 261.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 227.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 317.3 |
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 |
---|---|---|---|
Cu5(PO5)2 (mp-27589) | 0.5536 | 0.004 | 3 |
Cu3(PO4)2 (mp-4093) | 0.5466 | 0.000 | 3 |
Li7P3S11 (mp-641703) | 0.5686 | 0.025 | 3 |
Cu3(AsO4)2 (mp-21209) | 0.6501 | 0.000 | 3 |
Cu4P2O9 (mp-5169) | 0.6732 | 0.034 | 3 |
Li2Fe5(Si2O7)2 (mp-761402) | 0.4006 | 0.031 | 4 |
Li2Cr5(Si2O7)2 (mp-868281) | 0.2428 | 0.000 | 4 |
LiNiPO4 (mp-851268) | 0.4771 | 0.116 | 4 |
Li2Si4Ni5O14 (mp-765539) | 0.4772 | 0.071 | 4 |
LiCoPO4 (mp-761822) | 0.4402 | 0.496 | 4 |
Sr2AlCr2GaO7 (mvc-312) | 0.7093 | 0.186 | 5 |
Li2PWO4F (mp-25728) | 0.6876 | 0.352 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.6959 | 0.223 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv Si O |
Final Energy/Atom-6.4031 eV |
Corrected Energy-169.6965 eV
Uncorrected energy = -160.0785 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -169.6965 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)