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-2.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + LiCuO2 + CuO |
Band Gap0.200 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 299.7 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 160.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 113.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 289.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 113.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 206.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 124.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 227.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 274.6 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 157.5 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 318.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 274.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 124.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 113.9 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 157.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 113.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 124.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 156.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 113.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 289.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 235.4 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 318.7 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 209.9 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 274.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 273.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 209.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 -1> | 262.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 274.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 265.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 274.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 274.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 260.1 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 274.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 109.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 -1> | 262.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 227.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 274.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 206.7 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 167.2 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 227.6 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 292.7 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 300.9 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 209.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 303.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 206.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 238.5 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 157.5 |
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 |
---|---|---|---|
Mg7Cu17O24 (mp-758051) | 0.4506 | 0.057 | 3 |
Mg4Cu11O15 (mp-758194) | 0.4561 | 0.079 | 3 |
Mg2Cu5O7 (mp-757254) | 0.4587 | 0.077 | 3 |
NaCu2O3 (mp-779328) | 0.5005 | 0.100 | 3 |
MgCu2O3 (mp-27226) | 0.4987 | 0.053 | 3 |
Li5Fe2Cu3O10 (mp-771522) | 0.2661 | 0.232 | 4 |
Li5Mn2Cu3O10 (mp-771451) | 0.3559 | 0.047 | 4 |
Li5Cr2Cu3O10 (mp-770005) | 0.2951 | 0.254 | 4 |
Li5Co2Cu3O10 (mp-761783) | 0.3594 | 0.062 | 4 |
Li5Cu3(SbO5)2 (mp-756553) | 0.3553 | 0.046 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv Cu_pv O |
Final Energy/Atom-6.2242 eV |
Corrected Energy-131.5060 eV
-131.5060 eV = -124.4831 eV (uncorrected energy) - 7.0229 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)