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 OrderingFiM |
Formation Energy / Atom-1.848 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.472 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3NbO4 + Fe3O4 |
Band Gap0.834 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 [2] |
Hall-P 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> | <1 0 0> | 224.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 223.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 224.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 127.9 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 300.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 145.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 224.5 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 156.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 160.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 291.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 288.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 182.1 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 187.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 127.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 287.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 145.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 351.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 327.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 112.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 224.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 327.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 291.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 224.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.4 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 261.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 208.0 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 260.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 303.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 182.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 255.8 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 208.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 261.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 163.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.4 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 224.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 159.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 182.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 32.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 163.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 182.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 159.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 96.2 |
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 |
---|---|---|---|
Li3(CoO2)4 (mp-764781) | 0.1660 | 0.129 | 3 |
Li4Ti3O8 (mp-755266) | 0.2256 | 0.061 | 3 |
Li4Cr5O10 (mp-763579) | 0.2294 | 0.035 | 3 |
Li3(NiO2)4 (mvc-16810) | 0.1876 | 0.018 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.2109 | 0.196 | 3 |
Li3MnCr3O8 (mp-780588) | 0.1506 | 0.059 | 4 |
Li3V3FeO8 (mp-771072) | 0.1024 | 0.082 | 4 |
Li3Fe2(CoO4)2 (mp-777323) | 0.1520 | 0.117 | 4 |
Li3V3CoO8 (mp-773242) | 0.1307 | 0.122 | 4 |
Li3CrNi3O8 (mp-851026) | 0.1511 | 0.090 | 4 |
Fe8O9 (mp-763787) | 0.2355 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.2521 | 0.040 | 2 |
Fe7O8 (mp-715333) | 0.1823 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.2476 | 0.050 | 2 |
Fe10O11 (mp-705555) | 0.2638 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4420 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Fe_pv O |
Final Energy/Atom-6.3154 eV |
Corrected Energy-108.5486 eV
-108.5486 eV = -94.7312 eV (uncorrected energy) - 8.1990 eV (MP Advanced Correction) - 5.6183 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)