Final Magnetic Moment6.012 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-2.075 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.107 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. |
Density4.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2WO4 + Li11Mn13O32 + Li2MnO3 + O2 |
Band Gap0.076 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 282.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 248.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 165.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 240.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 300.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 114.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 115.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 180.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 226.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 240.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 165.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 240.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 282.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 56.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 282.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 169.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 60.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 198.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 282.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 198.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 169.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 240.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 258.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 297.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 297.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 248.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 240.5 |
Al (mp-134) | <1 1 0> | <1 0 1> | 165.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 56.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 226.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 339.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 165.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 282.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 240.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 226.3 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 231.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 258.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 297.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 248.1 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 120.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 180.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 226.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 82.7 |
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 |
---|---|---|---|
Li7W5O16 (mp-771579) | 0.2472 | 0.031 | 3 |
CaMn2O4 (mvc-5764) | 0.3234 | 0.122 | 3 |
Ca(CoO2)2 (mvc-5503) | 0.3028 | 0.266 | 3 |
Ca(CoO2)2 (mvc-5217) | 0.3252 | 0.282 | 3 |
Ca(NiO2)2 (mvc-10075) | 0.3194 | 0.233 | 3 |
Li7Cr3(WO8)2 (mp-771537) | 0.1976 | 0.057 | 4 |
Li7Fe3(WO8)2 (mp-771510) | 0.1558 | 0.090 | 4 |
Li4Ti5Fe3O16 (mp-777591) | 0.2189 | 0.202 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.2113 | 0.110 | 4 |
Li4Ti5V3O16 (mp-774230) | 0.2291 | 0.026 | 4 |
Si3N4 (mp-641539) | 0.4873 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4619 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.4774 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.4736 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.5041 | 0.060 | 2 |
Li4Ti3Nb2Co3O16 (mp-776800) | 0.1544 | 0.023 | 5 |
Li4Ti3Nb2Ni3O16 (mp-771559) | 0.1708 | 0.015 | 5 |
Li4Ti3Mn3Nb2O16 (mp-776061) | 0.1513 | 0.042 | 5 |
Li4Ti3Nb2Fe3O16 (mp-775999) | 0.1607 | 0.018 | 5 |
Li4V2Co3Ni3O16 (mp-763125) | 0.1612 | 0.119 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6284 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6411 | 0.028 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6364 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6421 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6356 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv W_pv O |
Final Energy/Atom-6.3947 eV |
Corrected Energy-203.9225 eV
Uncorrected energy = -179.0505 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -203.9225 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)