Final Magnetic Moment3.009 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-2.773 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density4.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNbO3 + FeO + Nb12O29 + Fe |
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> | <1 1 0> | 295.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 143.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 239.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 239.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 236.9 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 313.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 121.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 201.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 259.0 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 156.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 207.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 177.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 143.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 118.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 266.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 302.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 239.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 270.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 260.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 355.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 322.8 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 143.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 148.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 257.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 266.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.4 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 239.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 239.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 302.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 177.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 88.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 208.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 88.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 325.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 177.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 334.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 259.0 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 260.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 266.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 209.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 161.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 161.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 161.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 261.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF3 (mp-764358) | 0.2075 | 0.526 | 3 |
Nb2Co4O9 (mp-638676) | 0.2345 | 0.000 | 3 |
Mg4Nb2O9 (mp-17841) | 0.2314 | 0.000 | 3 |
LiNbO3 (mp-3731) | 0.2404 | 0.000 | 3 |
Ti5Fe11O24 (mp-694952) | 0.2307 | 0.045 | 3 |
Li3MnNb4O12 (mp-782651) | 0.1616 | 0.185 | 4 |
Li4Nb3TeO12 (mp-755915) | 0.1956 | 0.040 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.1867 | 0.089 | 4 |
Li13Nb14ZnO42 (mp-768142) | 0.1481 | 0.008 | 4 |
Mg2VWO6 (mvc-5881) | 0.2074 | 0.018 | 4 |
Fe2O3 (mp-777192) | 0.3493 | 0.732 | 2 |
V2O3 (mp-715514) | 0.3776 | 0.003 | 2 |
Fe2O3 (mp-715276) | 0.3366 | 0.086 | 2 |
Al2O3 (mp-776490) | 0.3561 | 0.048 | 2 |
Cr3N2 (mp-1014444) | 0.3766 | 0.155 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.3389 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4589 | 0.081 | 5 |
Li4MnV2WO12 (mp-773239) | 0.4861 | 0.088 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.4438 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.4390 | 0.181 | 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-7.9141 eV |
Corrected Energy-168.7820 eV
Uncorrected energy = -158.2820 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Corrected energy = -168.7820 eV
|
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)