Final Magnetic Moment10.005 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-1.633 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.115 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. |
Density5.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Co3SbO8 + Cu2O3 + LiCuO2 + LiSbO3 + CuO |
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> | 223.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 287.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 333.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 175.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 159.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 223.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 333.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 223.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 287.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 223.2 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 101.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 133.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 266.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 333.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 287.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 333.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 223.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 333.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 203.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 266.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 333.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 223.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 203.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 287.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 199.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 293.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 255.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 333.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 95.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 287.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 127.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 159.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 127.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 223.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 199.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 159.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 255.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 287.0 |
C (mp-66) | <1 1 0> | <0 1 1> | 199.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 287.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 333.1 |
Mg (mp-153) | <0 0 1> | <1 -1 0> | 203.3 |
Mg (mp-153) | <1 0 0> | <1 -1 0> | 101.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 127.6 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 266.4 |
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 |
---|---|---|---|
Li7W5O16 (mp-771579) | 0.3181 | 0.058 | 3 |
Ti2ZnO4 (mvc-5175) | 0.3323 | 0.238 | 3 |
Ti2ZnO4 (mvc-4746) | 0.3181 | 0.227 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.3142 | 0.222 | 3 |
Ca(NiO2)2 (mvc-10075) | 0.2921 | 0.078 | 3 |
Li7Mn3(WO8)2 (mp-771587) | 0.3000 | 0.077 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2436 | 0.040 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.2877 | 0.111 | 4 |
Li4Ti5Nb3O16 (mp-772157) | 0.2880 | 0.112 | 4 |
Li4Nb5Cr3O16 (mp-771179) | 0.2968 | 0.104 | 4 |
Fe3O4 (mp-715491) | 0.5519 | 0.015 | 2 |
Ge3N4 (mp-641541) | 0.5457 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5503 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.5308 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.5224 | 0.057 | 2 |
Li4Ti2Fe3Sn3O16 (mp-775705) | 0.1939 | 0.053 | 5 |
Li4Cr2Ni3Sb3O16 (mp-764319) | 0.1954 | 0.069 | 5 |
Li4Cr2Co3Sb3O16 (mp-767087) | 0.2105 | 0.098 | 5 |
Li4Fe2Ni3Te3O16 (mp-779164) | 0.2064 | 0.090 | 5 |
Li4V2Fe3Sb3O16 (mp-777892) | 0.2117 | 0.140 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6917 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.7052 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7039 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7068 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7064 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Cu_pv Sb O |
Final Energy/Atom-5.5872 eV |
Corrected Energy-171.4258 eV
-171.4258 eV = -156.4411 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 3.7480 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)