Final Magnetic Moment0.727 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-1.692 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density5.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2WO4 + Co5CuO8 + Li(CoO2)2 + WO3 + CuO |
Band Gap0.000 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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 1 0> | 295.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 276.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 197.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 234.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 252.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 297.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 234.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 55.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 230.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 276.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 118.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 276.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 237.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 297.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 297.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 166.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 332.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 276.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 166.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 276.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 78.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 276.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 78.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 237.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 312.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 221.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 251.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 156.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 295.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 332.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 234.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 166.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 234.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 166.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 226.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 276.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 259.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 178.3 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 234.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 297.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 178.3 |
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 |
---|---|---|---|
Mg(SnO2)2 (mvc-5221) | 0.2984 | 0.138 | 3 |
Ca(CoO2)2 (mvc-5217) | 0.3247 | 0.282 | 3 |
Na7Ti11O24 (mp-759333) | 0.3147 | 0.018 | 3 |
Ca(WO2)2 (mvc-10486) | 0.3053 | 0.499 | 3 |
Mg(SnO2)2 (mvc-9750) | 0.3303 | 0.242 | 3 |
Li2MnSn3O8 (mp-695709) | 0.2754 | 0.114 | 4 |
Li2TiMn3O8 (mp-771575) | 0.2657 | 0.112 | 4 |
Li2Co3WO8 (mp-775180) | 0.2621 | 0.102 | 4 |
Li4Mn3V5O16 (mp-773187) | 0.2483 | 0.063 | 4 |
Li2ZnSn3O8 (mp-555965) | 0.2752 | 0.000 | 4 |
Si3N4 (mp-641539) | 0.5129 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4856 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5877 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5780 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.5812 | 0.060 | 2 |
Li4Cr3Cu3(WO8)2 (mp-775703) | 0.1808 | 0.049 | 5 |
Li4V3Cu3(SbO8)2 (mp-771539) | 0.1856 | 0.078 | 5 |
Li4Mn3Nb2Cu3O16 (mp-771452) | 0.1552 | 0.061 | 5 |
Li4Nb2Fe3Cu3O16 (mp-761953) | 0.2170 | 5.838 | 5 |
Li4Mn3Cu3(WO8)2 (mp-853212) | 0.2156 | 0.265 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Co Cu_pv W_pv O |
Final Energy/Atom-6.0055 eV |
Corrected Energy-192.9366 eV
Uncorrected energy = -168.1546 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -192.9366 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)