Final Magnetic Moment1.012 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-1.851 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density5.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + Li2SnO3 |
Band Gap0.236 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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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> | 160.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 147.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 310.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 249.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 117.0 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 107.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 128.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 269.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 143.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 81.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 305.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 160.5 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 179.8 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 98.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 114.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 179.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 287.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 183.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 197.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 81.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 250.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 143.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 251.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 83.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 224.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 284.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 191.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 160.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 183.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 350.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 323.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 212.5 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 161.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 117.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 212.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 161.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 83.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 163.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 111.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.5 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 269.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 287.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 183.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 350.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 224.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuAgS2 (mp-676410) | 0.2584 | 0.013 | 3 |
Li7Co5O12 (mp-773208) | 0.2991 | 0.105 | 3 |
NaLaO2 (mp-755015) | 0.2962 | 0.024 | 3 |
LiTaN2 (mp-1029625) | 0.2917 | 0.000 | 3 |
LiScO2 (mp-5840) | 0.2690 | 0.000 | 3 |
Li5Fe5(CuO6)2 (mp-769830) | 0.2365 | 0.050 | 4 |
Li5Co5(CuO6)2 (mp-766614) | 0.2644 | 0.124 | 4 |
Li2CuSnO4 (mp-756431) | 0.1428 | 0.063 | 4 |
Li2VCrO4 (mp-775047) | 0.2676 | 0.036 | 4 |
Li2CrCoO4 (mp-770000) | 0.2537 | 0.087 | 4 |
NaTe3 (mp-28478) | 0.4679 | 0.000 | 2 |
Te2Au (mp-571547) | 0.7079 | 0.010 | 2 |
BaO (mp-776658) | 0.6732 | 0.019 | 2 |
Te2Au (mp-567525) | 0.7369 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7245 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv Sn_d O |
Final Energy/Atom-5.4626 eV |
Corrected Energy-46.5103 eV
-46.5103 eV = -43.7012 eV (uncorrected energy) - 2.8092 eV (MP Anion 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)