material
Sm3Tm
ID:
mp-979973
DOI:
10.17188/1316196
Final Magnetic Moment0.001 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 / Atom0.019 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density7.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm + Tm |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 336.5 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 336.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 218.6 |
| GaN (mp-804) | <1 0 1> | <1 1 1> | 172.3 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 322.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.2 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 218.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 294.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 210.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 46.0 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 249.3 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 210.3 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 258.5 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 311.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 187.0 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 230.0 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 72.9 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 294.4 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 184.0 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 210.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 230.0 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 294.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 46.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 184.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 322.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 322.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 322.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 294.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 187.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 322.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 230.0 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 294.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 258.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 336.5 |
| CdTe (mp-406) | <1 0 0> | <1 0 1> | 311.6 |
| CdTe (mp-406) | <1 1 0> | <1 1 1> | 258.5 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 72.9 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 72.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 230.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 168.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 336.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 322.0 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 294.4 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 210.3 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 294.4 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 168.3 |
Elasticity
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.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.2680 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.1445 | 0.118 | 4 |
| CrFeCoNi (mp-1096923) | 0.3863 | 0.193 | 4 |
| MgCd3 (mp-30491) | 0.0083 | 0.000 | 2 |
| CeY3 (mp-1006351) | 0.0078 | 0.075 | 2 |
| Tc3Os (mp-862779) | 0.0062 | 0.000 | 2 |
| TcIr3 (mp-867345) | 0.0055 | 0.000 | 2 |
| Mg3Zr (mp-1094466) | 0.0064 | 0.058 | 2 |
| Be (mp-87) | 0.0156 | 0.000 | 1 |
| Ru (mp-33) | 0.0176 | 0.000 | 1 |
| Os (mp-49) | 0.0165 | 0.000 | 1 |
| Fe (mp-136) | 0.0130 | 0.097 | 1 |
| Sc (mp-1057622) | 0.0140 | 0.000 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Tm_3 |
Final Energy/Atom-4.6380 eV |
Corrected Energy-37.1042 eV
-37.1042 eV = -37.1042 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)