Final Magnetic Moment1.991 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-1.893 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.349 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. |
Density4.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Mn3CoO8 + Mn2CoO4 + Li4MnCo5O12 + LiNbO3 + Li2MnO3 |
Band Gap0.507 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 0 0> | <0 1 0> | 171.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 244.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 244.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 326.0 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 116.1 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 260.8 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 326.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 328.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 275.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 275.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 195.9 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 260.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 228.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 328.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 228.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 171.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 171.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 244.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 285.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 57.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 289.5 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 130.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 328.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 57.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 285.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 152.8 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 195.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 285.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 366.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 326.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 336.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.2 |
Ag (mp-124) | <1 1 1> | <1 -1 1> | 326.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 261.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 275.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 208.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 244.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 328.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 57.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 305.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 173.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 244.4 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 228.0 |
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 |
---|---|---|---|
MgMn2O4 (mp-705625) | 0.3159 | 0.050 | 3 |
Li9Mn15O32 (mp-769450) | 0.3223 | 0.866 | 3 |
MgMn2O4 (mvc-10190) | 0.3171 | 0.549 | 3 |
Mn2ZnO4 (mvc-10371) | 0.3204 | 1.062 | 3 |
Mg(SnO2)2 (mvc-9750) | 0.3043 | 0.242 | 3 |
Li2TiMn3O8 (mp-771575) | 0.1970 | 0.112 | 4 |
Li2Co3WO8 (mp-775180) | 0.2116 | 0.115 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2247 | 0.040 | 4 |
Li4Nb3Fe5O16 (mp-770110) | 0.2076 | 0.078 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.1731 | 0.230 | 4 |
Si3N4 (mp-641539) | 0.5246 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4898 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.5283 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.4889 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.5313 | 0.781 | 2 |
Li4Fe2Co3Sb3O16 (mp-764902) | 0.2102 | 0.328 | 5 |
Li4Mn3Nb2V3O16 (mp-775656) | 0.1398 | 0.042 | 5 |
Li4Mn3Nb2Cr3O16 (mp-771688) | 0.1595 | 0.018 | 5 |
Li4Mn3Nb2Fe3O16 (mp-770941) | 0.1556 | 0.024 | 5 |
Li4Mn3Ni3(WO8)2 (mp-765303) | 0.2023 | 0.029 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Nb_pv Co O |
Final Energy/Atom-6.6755 eV |
Corrected Energy-208.8166 eV
-208.8166 eV = -186.9154 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.6646 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)