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 OrderingNM |
Formation Energy / Atom-3.196 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density6.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2O + Sm2O3 |
Band Gap3.714 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 224.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 311.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 224.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 188.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 207.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 330.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 270.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 141.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 242.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 129.8 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 302.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 256.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 160.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 162.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 224.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 325.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 259.6 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 270.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 236.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 173.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 330.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 256.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 162.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 69.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 173.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 224.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 216.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 -1> | 107.7 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 224.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 256.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 320.7 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 215.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 43.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 216.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 224.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 270.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.6 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 173.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 173.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 161.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 236.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 162.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 207.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 160.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 173.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 251.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 277.1 |
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 |
---|---|---|---|
LiCeO2 (mp-8412) | 0.2207 | 0.042 | 3 |
Na2FeO2 (mp-764834) | 0.6462 | 0.065 | 3 |
Li3MnF5 (mp-779355) | 0.6358 | 0.102 | 3 |
LiLaO2 (mp-1020057) | 0.2295 | 0.025 | 3 |
LiPrO2 (mp-10620) | 0.1783 | 0.010 | 3 |
Li8Mn(O2F)2 (mp-780086) | 0.7279 | 0.072 | 4 |
Li8Co(O2F)2 (mp-764059) | 0.6647 | 0.084 | 4 |
Ag2Bi2S3Cl2 (mp-559071) | 0.7008 | 0.000 | 4 |
Sr2Li2NiO4 (mp-769674) | 0.6553 | 0.092 | 4 |
Na2Li3CoO4 (mp-540990) | 0.7255 | 0.000 | 4 |
Fe2Te3 (mp-685077) | 0.7494 | 1.514 | 2 |
MnTe (mp-672389) | 0.6849 | 0.001 | 2 |
MgSi2 (mp-1073530) | 0.7257 | 0.267 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sm_3 O |
Final Energy/Atom-6.9649 eV |
Corrected Energy-117.0565 eV
-117.0565 eV = -111.4382 eV (uncorrected energy) - 5.6183 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)