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-2.620 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5Ti6FeO16 + Fe2O3 + Li2TiO3 |
Band Gap1.598 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 179.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 124.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 305.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 203.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 287.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 323.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 179.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 215.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 216.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 216.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 287.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 203.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 179.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 203.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 161.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 288.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 311.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 179.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 254.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 305.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 152.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 251.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 323.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 152.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 254.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 241.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 249.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 204.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 107.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 161.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 179.5 |
Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 186.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 50.9 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 62.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 359.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 287.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 143.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 305.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 179.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 152.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 254.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 287.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 203.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 203.7 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 241.6 |
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(NiO2)2 (mp-762255) | 0.1314 | 0.050 | 3 |
LiTi2O4 (mp-760594) | 0.1550 | 0.077 | 3 |
Li(CoO2)2 (mp-553952) | 0.2001 | 0.032 | 3 |
Y(MnS2)2 (mvc-16792) | 0.1945 | 0.042 | 3 |
LiCr2O4 (mvc-16816) | 0.1596 | 0.089 | 3 |
Li2TiV3O8 (mp-769560) | 0.1583 | 0.068 | 4 |
Li2Cr3FeO8 (mp-779991) | 0.1791 | 0.643 | 4 |
LiFeCoO4 (mp-853174) | 0.1505 | 0.044 | 4 |
Li2Cr3CoO8 (mp-763336) | 0.1561 | 0.081 | 4 |
Li2MnFe3O8 (mp-768068) | 0.1396 | 0.090 | 4 |
Ni3O4 (mp-714961) | 0.2672 | 0.000 | 2 |
Fe3O4 (mp-612405) | 0.3076 | 0.175 | 2 |
Ni3O4 (mp-656887) | 0.2667 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.3258 | 0.041 | 2 |
Ni3Cl4 (mp-1096769) | 0.3319 | 0.267 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv O |
Final Energy/Atom-7.2666 eV |
Corrected Energy-225.6330 eV
-225.6330 eV = -203.4643 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)