Final Magnetic Moment1.000 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-2.107 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Mn3O4 + Li2MnO3 |
Band Gap0.749 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/m [12] |
Hall-C 2y |
Point Group2/m |
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) | <0 0 1> | <1 1 0> | 309.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 259.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 302.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 220.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 336.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 185.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 269.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 61.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 235.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 168.3 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 294.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 309.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 235.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 269.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 123.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 235.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 269.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 207.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 269.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 101.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 309.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 309.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 235.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 1> | 243.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 123.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 247.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 201.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 269.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 269.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 168.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 155.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 311.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 186.7 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 294.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 309.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 199.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 155.8 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 220.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 168.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 168.3 |
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 |
---|---|---|---|
Li3(NiO2)4 (mp-764850) | 0.2064 | 0.062 | 3 |
Li3Mn4O8 (mp-765459) | 0.1954 | 0.058 | 3 |
Li3(NiO2)4 (mp-850106) | 0.2040 | 0.015 | 3 |
Li3Mn4O8 (mp-769728) | 0.1268 | 0.027 | 3 |
Li3(NiO2)4 (mp-769727) | 0.2028 | 0.011 | 3 |
Li3Mn2Cr2O8 (mp-851001) | 0.2285 | 0.091 | 4 |
Li3CoNi3O8 (mp-774300) | 0.2208 | 0.019 | 4 |
Li3Mn2Cr2O8 (mp-780751) | 0.2252 | 0.062 | 4 |
Li3Mn3NiO8 (mp-762635) | 0.1872 | 0.220 | 4 |
Li6MgNi7O16 (mp-769569) | 0.2008 | 0.037 | 4 |
Ni6O7 (mp-767815) | 0.3468 | 0.047 | 2 |
Fe7O8 (mp-715333) | 0.3555 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.3482 | 0.050 | 2 |
Ni5Cl6 (mp-1094110) | 0.3420 | 0.120 | 2 |
Ni6Cl7 (mp-1022720) | 0.3511 | 0.167 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4177 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O |
Final Energy/Atom-6.7476 eV |
Corrected Energy-113.5559 eV
-113.5559 eV = -101.2142 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 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)