Final Magnetic Moment5.000 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-2.266 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + CoO |
Band Gap1.419 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 224.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 174.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 99.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 224.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 273.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 174.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 323.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 298.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 224.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 174.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 224.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 224.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 99.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 273.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 273.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 175.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 273.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 224.0 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 263.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 99.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 273.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 124.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 152.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 224.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 224.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 248.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 199.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 249.7 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 273.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 124.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 174.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 348.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 174.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 263.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 149.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 160.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 298.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 323.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 273.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 224.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 273.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 124.4 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 175.5 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 91.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 348.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 323.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 124.4 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 273.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 74.7 |
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 |
---|---|---|---|
Li9Ni23O32 (mp-698630) | 0.1709 | 0.024 | 3 |
Li5Ni7O12 (mp-771626) | 0.1558 | 0.015 | 3 |
Li5Mn7O12 (mp-773337) | 0.1704 | 0.042 | 3 |
Li2Ta3N5 (mp-28523) | 0.1689 | 0.009 | 3 |
LiNi2O3 (mp-767992) | 0.1052 | 0.002 | 3 |
Li5Mn2Ni3O10 (mp-771234) | 0.1540 | 0.015 | 4 |
Li4MnV3O8 (mp-763955) | 0.1526 | 0.039 | 4 |
Li2TiFe2O5 (mp-769660) | 0.1472 | 0.051 | 4 |
Li5V5O9F (mp-765447) | 0.1393 | 0.058 | 4 |
Li2TiNi2O5 (mp-770851) | 0.0615 | 0.048 | 4 |
Te2Au (mp-1662) | 0.4175 | 0.018 | 2 |
LiTe3 (mp-27466) | 0.2336 | 0.009 | 2 |
AgBr (mp-570301) | 0.4086 | 0.042 | 2 |
In2Se3 (mp-20830) | 0.4206 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3435 | 0.128 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5567 | 0.005 | 5 |
Hg (mp-982872) | 0.5439 | 0.020 | 1 |
Sb (mp-632286) | 0.4496 | 0.059 | 1 |
Te (mp-570459) | 0.4869 | 0.044 | 1 |
Te (mp-10654) | 0.5861 | 0.047 | 1 |
Te (mp-105) | 0.4371 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Co O |
Final Energy/Atom-6.6073 eV |
Corrected Energy-146.6648 eV
-146.6648 eV = -132.1459 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 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)