Final Magnetic Moment14.999 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-2.238 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(CoO2)2 + Li32Ti11Cr5O48 + Li2CrO4 + Cr2CoO4 + TiO2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 346.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 259.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 107.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 122.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 243.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 304.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 304.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 215.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 244.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 323.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 323.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 243.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 144.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 216.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 323.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 323.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 346.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 162.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 317.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 271.1 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 187.0 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 122.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 28.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 115.5 |
BN (mp-984) | <1 1 1> | <1 1 1> | 305.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 28.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 259.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 -1 0> | 280.5 |
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) | 0.1708 | 0.665 | 3 |
Li(NiO2)2 (mp-771429) | 0.2690 | 0.063 | 3 |
LiTi2O4 (mp-776170) | 0.2440 | 0.042 | 3 |
Li5Co7O16 (mp-771191) | 0.2697 | 0.136 | 3 |
Fe2GeS4 (mp-21086) | 0.2319 | 0.155 | 3 |
Li4Cr3Co5O16 (mp-770878) | 0.1552 | 0.095 | 4 |
Li2NbNi3O8 (mp-772394) | 0.1622 | 0.045 | 4 |
Li4Ti5Cr3O16 (mp-777464) | 0.1329 | 0.028 | 4 |
Li2TiCo3O8 (mp-773179) | 0.1505 | 0.032 | 4 |
Li2TiV3O8 (mp-778325) | 0.1186 | 0.019 | 4 |
Si3N4 (mp-641539) | 0.3392 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3394 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3685 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3410 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.4032 | 0.060 | 2 |
Li4Ti2Fe3Co3O16 (mp-762763) | 0.1377 | 0.087 | 5 |
Li4Ti2Mn3Co3O16 (mp-861729) | 0.1167 | 0.077 | 5 |
Li4Ti2Mn3Fe3O16 (mp-770495) | 0.1134 | 0.039 | 5 |
Li4Ti2Mn3Cr3O16 (mp-770152) | 0.1381 | 0.039 | 5 |
Li4Ti2Mn3Co3O16 (mp-868601) | 0.1167 | 0.077 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7062 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6954 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6980 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7043 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7003 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Cr_pv Co O |
Final Energy/Atom-6.8806 eV |
Corrected Energy-214.5591 eV
Uncorrected energy = -192.6561 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -214.5591 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)