Final Magnetic Moment1.142 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-2.516 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ti5O12 + LiNbO3 + Cu2O + TiO2 + 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 323.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 323.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 273.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 242.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 211.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 238.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 323.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 298.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 323.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 323.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 323.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 323.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 273.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 273.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 298.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 323.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 194.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 255.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 323.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 259.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 259.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 323.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 323.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 323.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 273.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 91.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 91.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 273.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 298.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 323.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 179.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 64.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 194.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 259.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 238.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 179.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 323.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 242.6 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 182.0 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 242.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 298.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 194.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 255.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 323.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 129.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 129.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 194.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 179.1 |
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 |
---|---|---|---|
Mn2OF2 (mp-764411) | 0.5334 | 0.066 | 3 |
Li5(BiO3)4 (mp-867727) | 0.5225 | 0.014 | 3 |
CaMn2O4 (mvc-10378) | 0.4476 | 0.628 | 3 |
Ca(FeO2)2 (mvc-10385) | 0.4871 | 1.056 | 3 |
Li4V5Cu3O16 (mp-777917) | 0.4504 | 0.138 | 4 |
Li2V3TeO8 (mp-775432) | 0.4162 | 0.130 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.4462 | 0.111 | 4 |
Li2Mn3NbO8 (mp-771807) | 0.4863 | 0.015 | 4 |
Li4Co5Te3O16 (mp-781593) | 0.4343 | 0.101 | 4 |
Sr4N3 (mp-685023) | 0.7320 | 0.191 | 2 |
Li4Mn3Nb3(FeO8)2 (mp-762415) | 0.3043 | 0.102 | 5 |
Li4Ti2Fe3Sb3O16 (mp-767243) | 0.3323 | 0.066 | 5 |
Li4Fe2Cu3Te3O16 (mp-765617) | 0.3214 | 0.119 | 5 |
Li4Ti2Cu3Sb3O16 (mp-776445) | 0.2905 | 0.088 | 5 |
Li4V2Co3Sn3O16 (mp-778338) | 0.2982 | 0.133 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv Nb_pv Cu_pv O |
Final Energy/Atom-7.3005 eV |
Corrected Energy-215.6507 eV
-215.6507 eV = -204.4141 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)