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 OrderingAFM |
Formation Energy / Atom-3.067 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ti3MnO8 |
Band Gap1.444 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Groupmm2 |
Crystal Systemhexagonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 278.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 267.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 278.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 178.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 340.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 205.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 340.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 216.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 216.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 154.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 216.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 216.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 216.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 133.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 267.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 216.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 205.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 102.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 216.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 237.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 296.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 278.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 340.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 340.4 |
C (mp-66) | <1 0 0> | <1 1 0> | 102.8 |
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 |
---|---|---|---|
LiMn2O4 (mp-771583) | 0.1205 | 0.049 | 3 |
Li(NiO2)2 (mp-771429) | 0.1789 | 0.063 | 3 |
Li5Co7O16 (mp-771191) | 0.2478 | 0.136 | 3 |
Ca(MoO2)2 (mvc-10379) | 0.2300 | 0.095 | 3 |
Ca(WO2)2 (mvc-10486) | 0.2323 | 0.499 | 3 |
Li2Co3SnO8 (mp-772420) | 0.1291 | 0.035 | 4 |
Li2Ti3CoO8 (mp-775110) | 0.1193 | 0.061 | 4 |
Li2Mn3CoO8 (mp-769908) | 0.1416 | 0.038 | 4 |
Li2Co3NiO8 (mp-769860) | 0.1034 | 0.142 | 4 |
Li2Ti3FeO8 (mp-778277) | 0.0644 | 0.032 | 4 |
Si3N4 (mp-641539) | 0.4301 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4007 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.4401 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.4295 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.4242 | 0.060 | 2 |
Li4Mn3Fe2Co3O16 (mp-775386) | 0.2086 | 0.068 | 5 |
Li4Mn3Cr3(NiO8)2 (mp-761445) | 0.1837 | 0.055 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.1969 | 0.061 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2235 | 0.069 | 5 |
Li4Cr3Co3(SnO8)2 (mp-778219) | 0.2294 | 0.026 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.7311 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7272 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7269 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7280 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7326 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv O |
Final Energy/Atom-7.9916 eV |
Corrected Energy-476.7275 eV
-476.7275 eV = -447.5308 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7234 eV (MP Advanced 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)