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-1.627 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O + CO2 + Li2CO3 |
Band Gap1.614 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/c [14] |
Hall-P 2ybc |
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) | <1 0 0> | <0 0 1> | 208.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 222.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 209.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 244.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 328.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 314.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 173.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 208.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 125.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 279.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 349.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 209.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 263.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 202.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 269.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 125.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 222.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 279.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 208.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 125.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 222.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 288.4 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 263.0 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 222.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 167.7 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 222.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 279.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 208.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 272.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 278.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 166.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 244.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 181.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 333.8 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 222.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 222.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 272.6 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 222.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 222.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 349.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 65.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 328.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 166.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 278.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 314.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 244.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 244.8 |
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) | 0.5453 | 0.000 | 3 |
Ag2CO3 (mp-560717) | 0.5888 | 0.027 | 3 |
Cs4ZnO3 (mp-1019612) | 0.5876 | 0.000 | 3 |
Ag2CO3 (mp-4691) | 0.6382 | 0.000 | 3 |
Na3BO3 (mp-30975) | 0.6465 | 0.000 | 3 |
BaLiBO3 (mp-6499) | 0.5618 | 0.000 | 4 |
LiMnCO4 (mp-762187) | 0.5720 | 0.392 | 4 |
LiFeBO3 (mp-779311) | 0.4986 | 0.054 | 4 |
LiMnBO3 (mp-769942) | 0.5629 | 0.056 | 4 |
Li3Mn(BO3)2 (mp-771212) | 0.6085 | 0.176 | 4 |
Al2O3 (mp-638765) | 0.7087 | 0.808 | 2 |
Si2O (mp-1063118) | 0.6900 | 0.796 | 2 |
SbH6CN3F4 (mp-722866) | 0.6736 | 0.000 | 5 |
Na2Sn2C3(O2F)3 (mp-560327) | 0.7374 | 0.052 | 5 |
Cs3NaLi2(BO3)2 (mp-607931) | 0.6864 | 0.000 | 5 |
NiH4C2(S2N)2 (mp-600159) | 0.7428 | 0.085 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv C O |
Final Energy/Atom-6.2890 eV |
Corrected Energy-159.3629 eV
-159.3629 eV = -150.9354 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)