Final Magnetic Moment21.002 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-1.671 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density4.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2NiO4 + Li2Mn3NiO8 + LiO8 + Li(NiO2)2 + Li2MnO3 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1 0> | <0 1 1> | 248.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 164.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 218.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 349.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 328.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 284.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 203.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 54.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 164.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 349.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 261.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 94.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 124.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 349.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 310.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 310.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 297.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 297.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 189.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 203.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 249.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 218.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 328.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.8 |
BN (mp-984) | <1 0 0> | <0 1 1> | 310.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 203.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 310.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 164.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 320.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 116.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 320.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 273.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 189.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.3 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1343 | 0.666 | 3 |
Li9Mn15O32 (mp-706714) | 0.2188 | 0.813 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2095 | 0.228 | 3 |
Li9Mn15O32 (mp-769450) | 0.2006 | 0.866 | 3 |
Li(NiO2)2 (mp-771429) | 0.2179 | 0.063 | 3 |
Li4Ti3Fe5O16 (mp-771498) | 0.1255 | 0.433 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.1281 | 0.048 | 4 |
Li4Fe5Co3O16 (mp-773387) | 0.1115 | 0.072 | 4 |
Li2FeCo3O8 (mp-761763) | 0.0993 | 0.231 | 4 |
Li2FeNi3O8 (mp-772596) | 0.1203 | 0.214 | 4 |
Fe3O4 (mp-715491) | 0.3709 | 0.017 | 2 |
Ge3N4 (mp-641541) | 0.3625 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3745 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.3622 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3498 | 0.060 | 2 |
Li4Ti3V3(SnO8)2 (mp-780025) | 0.1195 | 0.030 | 5 |
Li4Mn3Fe2Co3O16 (mp-775386) | 0.1169 | 0.068 | 5 |
Li4Mn3Cr3(FeO8)2 (mp-761449) | 0.1237 | 0.570 | 5 |
Li4Mn3Fe2Cu3O16 (mp-779210) | 0.1054 | 0.034 | 5 |
Li4Mn2V3Cr3O16 (mp-773971) | 0.1249 | 0.075 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7187 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7241 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7302 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7281 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7280 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV Ni: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv Ni_pv O |
Final Energy/Atom-5.9684 eV |
Corrected Energy-195.3517 eV
-195.3517 eV = -167.1146 eV (uncorrected energy) - 17.0006 eV (MP Advanced Correction) - 11.2366 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)