Final Magnetic Moment6.000 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-2.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + LiF + CoF2 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | 218.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 218.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 278.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 218.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 343.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 281.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 278.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 281.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 218.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 98.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 164.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 93.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 278.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 281.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 343.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 281.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 218.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 281.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 343.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 343.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 218.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 156.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 156.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 218.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 218.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 249.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 249.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 249.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 249.7 |
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 |
---|---|---|---|
Li5CuF8 (mp-753202) | 0.1914 | 0.002 | 3 |
Fe2SiS4 (mp-1024054) | 0.2686 | 0.209 | 3 |
Ga3NO3 (mp-754781) | 0.2473 | 0.048 | 3 |
Mg(CuO2)2 (mvc-6517) | 0.2650 | 0.093 | 3 |
Mg(BiO2)2 (mvc-6512) | 0.2684 | 0.126 | 3 |
LiMn2OF3 (mp-764351) | 0.2150 | 0.080 | 4 |
LiMn2OF3 (mp-861572) | 0.1135 | 0.088 | 4 |
LiNi2OF3 (mp-765527) | 0.1032 | 0.089 | 4 |
LiCo2OF3 (mp-764154) | 0.2134 | 0.083 | 4 |
LiNi2OF3 (mp-765808) | 0.2048 | 0.092 | 4 |
Fe3O4 (mp-715491) | 0.3586 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3630 | 0.075 | 2 |
Fe3O4 (mp-567124) | 0.3743 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.3456 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.3732 | 0.017 | 2 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.3482 | 0.179 | 5 |
Li4Cr3Co3(TeO8)2 (mp-775136) | 0.3548 | 0.061 | 5 |
Li4Mn3Fe3(SbO8)2 (mp-775013) | 0.3234 | 6.473 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3124 | 0.197 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.3101 | 0.063 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7416 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-5.1971 eV |
Corrected Energy-81.6602 eV
-81.6602 eV = -72.7597 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 1.4046 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)