Final Magnetic Moment0.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.018 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density6.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm + SmMg |
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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 314.8 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 230.9 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 104.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 125.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 272.8 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 188.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 272.8 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 200.2 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 188.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 209.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 356.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 335.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 188.9 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 188.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 266.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 335.8 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 188.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 314.8 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 209.9 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 188.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 230.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 188.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 230.9 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 139.9 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 266.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 230.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 188.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 230.9 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 146.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 146.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 167.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 139.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 251.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 266.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 66.7 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 167.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 146.9 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 230.9 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 230.9 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 209.9 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 209.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 230.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 251.9 |
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 |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.5412 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.3259 | 0.057 | 4 |
| Ac3In (mp-985305) | 0.1920 | 0.000 | 2 |
| Eu3Sn (mp-867368) | 0.1764 | 0.000 | 2 |
| Tm3Si (mp-979933) | 0.1849 | 0.000 | 2 |
| La3Mg (mp-975341) | 0.1840 | 0.050 | 2 |
| K3Mg (mp-975857) | 0.1755 | 0.141 | 2 |
| Cr7Ni20Mo3 (mp-768654) | 0.4693 | 0.014 | 3 |
| Cr8Ni50Mo17 (mp-766895) | 0.4370 | 0.027 | 3 |
| Cr11Ni40Mo9 (mp-766580) | 0.4485 | 0.019 | 3 |
| Zn2CuAu (mp-12759) | 0.2737 | 0.000 | 3 |
| FeNiPt2 (mp-13463) | 0.4815 | 0.000 | 3 |
| Er (mp-99) | 0.4214 | 0.000 | 1 |
| Tm (mp-143) | 0.4224 | 0.000 | 1 |
| Be (mp-87) | 0.4223 | 0.000 | 1 |
| K (mp-972981) | 0.3617 | 0.002 | 1 |
| Ho (mp-144) | 0.4212 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points52 |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Mg_pv |
Final Energy/Atom-4.1790 eV |
Corrected Energy-25.0740 eV
-25.0740 eV = -25.0740 eV (uncorrected energy)
|
|
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)