Final Magnetic Moment5.000 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-2.468 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Li2SiO3 |
Band Gap2.177 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 1> | 203.8 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 169.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 122.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 114.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 140.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 147.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 343.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 98.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 156.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 282.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 169.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.0 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 229.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 114.5 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 245.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 156.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 114.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 183.4 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 236.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 218.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 156.3 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 296.2 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 282.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 122.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 218.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 140.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 163.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 196.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 281.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 147.3 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 320.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 339.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 98.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 49.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 250.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 122.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 305.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 254.9 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 152.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 203.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 49.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 163.1 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 147.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 156.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 311.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 294.5 |
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 |
---|---|---|---|
Na2BiO3 (mp-780656) | 0.2893 | 0.001 | 3 |
LiMnO2 (mp-772021) | 0.2934 | 0.050 | 3 |
Li3CrO4 (mp-770728) | 0.2993 | 0.068 | 3 |
Li3TaO4 (mp-558294) | 0.2852 | 0.001 | 3 |
Li4TeO5 (mp-4804) | 0.2718 | 0.000 | 3 |
Li3CrSiO5 (mp-765411) | 0.2690 | 0.078 | 4 |
Li9V5(SiO8)2 (mp-767624) | 0.2563 | 0.059 | 4 |
Li3CrSiO5 (mp-762413) | 0.1441 | 0.097 | 4 |
Li3VSiO5 (mp-861563) | 0.1590 | 0.147 | 4 |
Li5V3(CoO5)2 (mp-761605) | 0.2396 | 0.127 | 4 |
NaTe3 (mp-28478) | 0.4109 | 0.000 | 2 |
Te2Au (mp-571547) | 0.5064 | 0.010 | 2 |
FeO (mp-756436) | 0.6418 | 0.116 | 2 |
BaO (mp-776658) | 0.5334 | 0.019 | 2 |
Te2Au (mp-567525) | 0.5902 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5257 | 0.005 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-6.2800 eV |
Corrected Energy-138.0885 eV
-138.0885 eV = -125.5996 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)
|
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)